CAS
939758-05-1 Purity
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939758-05-1 Purity
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Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CAS
939758-11-9
Catalog Number
ACM939758119
Category
Other Products
Molecular Weight
239.698060 [g/mol]
Molecular Formula
C12H14ClNO2
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Specification
Synonyms
Methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate, 939758-11-9, AC1NMBQR, Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate, AGN-PC-01NOR4, AKOS015851490, A844761, 4-(2-chlorophenyl)-3-pyrrolidinecarboxylic acid methyl ester, methyl (3S,4R)-4-(2-chlorophenyl)pyrrolidine-3-carboxylate, 4-(2-Chloro-phenyl)-pyrrolidine-3-carboxylic acid methyl ester 1HCl salt
IUPAC Name
methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
Canonical SMILES
COC(=O)C1CNCC1C2=CC=CC=C2Cl
InChI Key
SLESECKAUTVEET-UHFFFAOYSA-N
Exact Mass
239.07100
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The molecular formula is C12H14ClNO2.
What is the molecular weight of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The molecular weight is 239.70 g/mol.
What is the IUPAC name of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name is methyl (3R,4S)-4-(2-chlorophenyl)pyrrolidine-3-carboxylate.
What is the InChI of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)10-7-14-6-9(10)8-4-2-3-5-11(8)13/h2-5,9-10,14H,6-7H2,1H3/t9-,10+/m1/s1.
What is the InChIKey of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is SLESECKAUTVEET-ZJUUUORDSA-N.
How many hydrogen bond donor counts does Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate have?
It has 1 hydrogen bond donor count.
What is the hydrogen bond acceptor count of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
It has 3 hydrogen bond acceptor counts.
What is the topological polar surface area of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The topological polar surface area is 38.3 A^2.
How many defined atom stereocenter counts does Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate have?
It has 2 defined atom stereocenter counts.
Is Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate a canonicalized compound?
Yes, it is a canonicalized compound.
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