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

C13H20N2O3 — CID 115186116

IUPAC2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C13H20N2O3/c1-4-10(12(17)18)11(16)15-8-13(2,3)9-5-6-14-7-9/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIBESRLQWBATQSS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.52
Rot. Bonds6

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

2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid (PubChem CID 115186116) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
PubChem CID115186116
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C13H20N2O3/c1-4-10(12(17)18)11(16)15-8-13(2,3)9-5-6-14-7-9/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIBESRLQWBATQSS-UHFFFAOYSA-N
XLogP1.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-3-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187443
3-amino-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115153925
3-methyl-2-(methylaminomethyl)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187811
2-hydroxy-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115179044
3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
CID 115164919
4-(methylamino)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115155852
2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
CID 115221241
3-amino-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]cyclobutane-1-carboxamide
CID 115161762
[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]methanol
CID 115229652
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(hydroxymethyl)butanamide
CID 115186785
1-N,2-dimethyl-2-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propane-1,2-diamine
CID 115133067
methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
CID 115233545

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid?
The IUPAC name of 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid (CID 115186116) is 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid.
What is the SMILES notation for 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid?
The canonical SMILES for 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1.
What is the InChIKey of 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid?
The InChIKey is IBESRLQWBATQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-10(12(17)18)11(16)15-8-13(2,3)9-5-6-14-7-9/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid?
2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).