Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate

• CAS: 906559-46-4
• Catalog Number: ACM906559464
• Category: Other Products
• Molecular Weight: 354.828520 [g/mol]
• Molecular Formula: C17H23ClN2O4
• Synonyms: SureCN10306695, AKOS015902464, Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate, I14-20120, 906559-46-4
• IUPAC Name: tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate
• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)Cl
• InChI Key: OQYMMYYTJXVHSU-UHFFFAOYSA-N
• Exact Mass: 354.13500
• H-Bond Acceptor: 5
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The molecular formula is C17H23ClN2O4.

What is the molecular weight of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The molecular weight is 354.8 g/mol.

What is the IUPAC name of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The IUPAC name is tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate.

What is the InChI of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The InChI is InChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-6-5-12(11-13(14)18)15(21)23-4/h5-6,11H,7-10H2,1-4H3.

What is the InChIKey of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The InChIKey is OQYMMYYTJXVHSU-UHFFFAOYSA-N.

What is the canonical SMILES of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The canonical SMILES is CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)Cl.

What is the CAS number of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The CAS number is 906559-46-4.

What is the XLogP3-AA value of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The XLogP3-AA value is 3.2.

What is the hydrogen bond donor count of Methyl 4-(4-boc-1-piperazinyl)-3-chlorobenzoate?

The hydrogen bond donor count is 0.

Is the compound canonicalized?

Yes, the compound is canonicalized.