3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid

C12H17ClN2O3 — CID 55123329

IUPAC3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1cc(Cl)cn1C)C(C)CC(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-4-15(8(2)5-11(16)17)12(18)10-6-9(13)7-14(10)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyKHLULCLUNDYRHM-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.00
Rot. Bonds5

About 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid

3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid (PubChem CID 55123329) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
PubChem CID55123329
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1cc(Cl)cn1C)C(C)CC(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-4-15(8(2)5-11(16)17)12(18)10-6-9(13)7-14(10)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyKHLULCLUNDYRHM-UHFFFAOYSA-N
XLogP2.00
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 62822599
4-chloro-N-ethyl-1-methyl-N-[(1R)-1-pyridin-4-ylpropyl]pyrrole-2-carboxamide
CID 125130540
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-methylamino]propanoic acid
CID 62626186
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62817871
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665
3-[ethyl-(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butanoic acid
CID 66127193
4-bromo-N-ethyl-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 43641486
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid
CID 114226939
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 60832442
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590
4-chloro-1-methyl-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106610041
N,N-dibenzyl-4-chloro-1-methylpyrrole-2-carboxamide
CID 112803367

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid (CID 55123329) is 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid is CCN(C(=O)c1cc(Cl)cn1C)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid?
The InChIKey is KHLULCLUNDYRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-4-15(8(2)5-11(16)17)12(18)10-6-9(13)7-14(10)3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid?
3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid is sourced from PubChem (CID 55123329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).