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

C11H15ClN2O3 — CID 65219976

IUPAC2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)cn1C)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-3-7(11(16)17)5-13-10(15)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVDAVKDAPWUUFJN-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.52
Rot. Bonds5

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

2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 65219976) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
PubChem CID65219976
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)cn1C)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-3-7(11(16)17)5-13-10(15)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVDAVKDAPWUUFJN-UHFFFAOYSA-N
XLogP1.52
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid
CID 114226939
N-(2-amino-2-phenylethyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 55177350
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
2-[[2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465535
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 81484909
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
CID 107938080
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid (CID 65219976) is 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(Cl)cn1C)C(=O)O.
What is the InChIKey of 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is VDAVKDAPWUUFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-3-7(11(16)17)5-13-10(15)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).