CAS
960294-16-0 Purity
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960294-16-0 Purity
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(2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester
CAS
96034-57-0
Catalog Number
ACM96034570
Category
Other Products
Molecular Weight
310.26
Molecular Formula
C13H14N2O7
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Specification
Synonyms
(2S-trans)-4-Hydroxy-1,2-pyrrolidinedicarboxylic Acid 1-[(4-Nitrophenyl)methyl] Ester; (2S,4R)-1-(p-Nitrobenzyloxycarbonyl)-4-hydroxyproline; trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline;
IUPAC Name
(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
Canonical SMILES
C1C(CN(C1C(=O)O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O
InChI Key
JMJMJDNHVXYAOC-MNOVXSKESA-N
Boiling Point
578.308ºC at 760 mmHg
Flash Point
303.55ºC
Density
1.558 g/cm³
Appearance
White Solid
Exact Mass
310.08000
H-Bond Acceptor
7
H-Bond Donor
2
What is the molecular formula of (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester?
The molecular formula is C13H14N2O7.
When was (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester created and modified in PubChem?
It was created on 2006-10-25 and modified on 2023-12-30.
What is the IUPAC name of (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester?
The IUPAC name is (2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the InChI key of (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester?
The InChI key is JMJMJDNHVXYAOC-MNOVXSKESA-N.
How many hydrogen bond donor counts are there in the compound?
There are 2 hydrogen bond donor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 133 Å2.
How many defined atom stereocenter counts are present in the compound?
There are 2 defined atom stereocenter counts.
What is the formal charge of (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester?
The formal charge is 0.
What is the complexity value of the compound?
The complexity value is 442.
How many rotatable bond counts are there in (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl)ester?
There are 4 rotatable bond counts.
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