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

C13H17ClFN3O3 — CID 68627932

IUPAC(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C13H17ClFN3O3/c1-6-10(14)7(2)16-11(6)12(19)17-9-3-4-18(13(20)21)5-8(9)15/h8-9,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t8-,9+/m0/s1
InChIKeyXSSHWSBLAMTNNY-DTWKUNHWSA-N
MW317.75 g/mol
LogP2.11
Rot. Bonds2

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

(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68627932) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID68627932
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C13H17ClFN3O3/c1-6-10(14)7(2)16-11(6)12(19)17-9-3-4-18(13(20)21)5-8(9)15/h8-9,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t8-,9+/m0/s1
InChIKeyXSSHWSBLAMTNNY-DTWKUNHWSA-N
XLogP2.11
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-oxobutanoic acid
CID 137633054
3-Chloro-2-methyl-6-piperidin-4-yl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 69179817
N-[3-(diethylamino)propyl]-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
CID 14444314
N-[2-(diethylamino)ethyl]-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
CID 14444315
methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 137643718
N-butan-2-yl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330440
N-cycloheptyl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330443
N-[3-(diethylamino)propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330444
N-propyl-2-{1-[(3,4,5-trimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}acetamide
CID 46330452
N-[2-(diethylamino)ethyl]-2-{1-[(3,4,5-trimethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}acetamide
CID 46330453
N-cyclopropyl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330455
N-(3-methylbutyl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330456

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 68627932) is (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)c(C)c1Cl.
What is the InChIKey of (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is XSSHWSBLAMTNNY-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-6-10(14)7(2)16-11(6)12(19)17-9-3-4-18(13(20)21)5-8(9)15/h8-9,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 317.75 g/mol, XLogP of 2.11, 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-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68627932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).