(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

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Related Compounds

(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
CID 159596743
4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
CID 59402574
4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 66707462
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864608
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
(3S,4R)-3-methyl-4-(methylamino)piperidine-1-carboxylic acid
CID 66707575
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868829
[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630070
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
CID 70868787
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594

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).