1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

C15H21ClN2O3 — CID 115443348

IUPAC1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H21ClN2O3/c1-18-9-11(16)8-12(18)13(19)17-10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyJONYASUWNPMSCA-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.83
Rot. Bonds4

About 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443348) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115443348
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H21ClN2O3/c1-18-9-11(16)8-12(18)13(19)17-10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyJONYASUWNPMSCA-UHFFFAOYSA-N
XLogP2.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrrole-2-carboxamide
CID 113294464
2-[1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163722
1-[[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445226
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 79038769
2-[1-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]cyclohexyl]acetic acid
CID 64671752
4-chloro-N-[1-(hydroxymethyl)cyclobutyl]-1-methylpyrrole-2-carboxamide
CID 115878497
1-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433032
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 122108610
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687
2-[[2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465535

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115443348) is 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is Cn1cc(Cl)cc1C(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is JONYASUWNPMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-18-9-11(16)8-12(18)13(19)17-10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 312.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).