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

C14H20ClN3O3 — CID 66707456

IUPAC(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C(C)[C@H]2C)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-7-9(3)18(14(20)21)5-4-11(7)17-13(19)12-6-10(15)8(2)16-12/h6-7,9,11,16H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t7-,9?,11-/m1/s1
InChIKeyNESNONYUJQIORN-HTUPNAMRSA-N
MW313.79 g/mol
LogP2.48
Rot. Bonds2

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

(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 66707456) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid
PubChem CID66707456
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C(C)[C@H]2C)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-7-9(3)18(14(20)21)5-4-11(7)17-13(19)12-6-10(15)8(2)16-12/h6-7,9,11,16H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t7-,9?,11-/m1/s1
InChIKeyNESNONYUJQIORN-HTUPNAMRSA-N
XLogP2.48
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid (CID 66707456) is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C(C)[C@H]2C)cc1Cl.
What is the InChIKey of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is NESNONYUJQIORN-HTUPNAMRSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-7-9(3)18(14(20)21)5-4-11(7)17-13(19)12-6-10(15)8(2)16-12/h6-7,9,11,16H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t7-,9?,11-/m1/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-2,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66707456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).