(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid

C14H17ClN4O3 — CID 68517213

IUPAC(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2C)c(C#N)c1Cl
InChIInChI=1S/C14H17ClN4O3/c1-7-6-19(14(21)22)4-3-10(7)18-13(20)12-9(5-16)11(15)8(2)17-12/h7,10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t7-,10+/m0/s1
InChIKeyFXZWSQXWLJKRKO-OIBJUYFYSA-N
MW324.77 g/mol
LogP1.97
Rot. Bonds2

About (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid

(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid (PubChem CID 68517213) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid
PubChem CID68517213
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2C)c(C#N)c1Cl
InChIInChI=1S/C14H17ClN4O3/c1-7-6-19(14(21)22)4-3-10(7)18-13(20)12-9(5-16)11(15)8(2)17-12/h7,10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t7-,10+/m0/s1
InChIKeyFXZWSQXWLJKRKO-OIBJUYFYSA-N
XLogP1.97
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid (CID 68517213) is (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2C)c(C#N)c1Cl.
What is the InChIKey of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is FXZWSQXWLJKRKO-OIBJUYFYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-7-6-19(14(21)22)4-3-10(7)18-13(20)12-9(5-16)11(15)8(2)17-12/h7,10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t7-,10+/m0/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 324.77 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68517213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).