4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid

C13H18N2O3 — CID 114604126

IUPAC4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCN(C)C2)c1
InChIInChI=1S/C13H18N2O3/c1-9(16)11-5-12(13(17)18)15(8-11)7-10-3-4-14(2)6-10/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyGJHFPZOUXXOPKR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds4

About 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604126) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604126
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCN(C)C2)c1
InChIInChI=1S/C13H18N2O3/c1-9(16)11-5-12(13(17)18)15(8-11)7-10-3-4-14(2)6-10/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyGJHFPZOUXXOPKR-UHFFFAOYSA-N
XLogP1.34
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343
4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 114606961
4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114106812
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-propan-2-ylindole-5-carboxylic acid
CID 145363532
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
CID 114604651
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid (CID 114604126) is 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CC2CCN(C)C2)c1.
What is the InChIKey of 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is GJHFPZOUXXOPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(16)11-5-12(13(17)18)15(8-11)7-10-3-4-14(2)6-10/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).