2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid

C12H18N2O3 — CID 115186091

IUPAC2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CCc1cc[nH]c1
InChIInChI=1S/C12H18N2O3/c1-3-10(12(16)17)11(15)14(2)7-5-9-4-6-13-8-9/h4,6,8,10,13H,3,5,7H2,1-2H3,(H,16,17)
InChIKeyJAGBXWCEMQWMTH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.13
Rot. Bonds6

About 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid

2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid (PubChem CID 115186091) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid
PubChem CID115186091
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CCc1cc[nH]c1
InChIInChI=1S/C12H18N2O3/c1-3-10(12(16)17)11(15)14(2)7-5-9-4-6-13-8-9/h4,6,8,10,13H,3,5,7H2,1-2H3,(H,16,17)
InChIKeyJAGBXWCEMQWMTH-UHFFFAOYSA-N
XLogP1.13
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-hydroxy-N-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115180157
4-hydroxy-N-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115163151
2-cyano-N,2-dimethyl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115175244
4-amino-N,2,2-trimethyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115157136
2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649
N-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1H-pyridine-3-carboxamide
CID 103337389
3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
CID 115137792
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]acetaldehyde
CID 115223392
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
N-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]morpholine-3-carboxamide
CID 115177671
2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium
CID 162757896

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid?
The IUPAC name of 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid (CID 115186091) is 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid.
What is the SMILES notation for 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid?
The canonical SMILES for 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)CCc1cc[nH]c1.
What is the InChIKey of 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid?
The InChIKey is JAGBXWCEMQWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(12(16)17)11(15)14(2)7-5-9-4-6-13-8-9/h4,6,8,10,13H,3,5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid?
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).