(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C14H18N2O4 — CID 119365299

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)O)c1C
InChIInChI=1S/C14H18N2O4/c1-7-11(9(3)17)8(2)15-12(7)13(18)16-6-4-5-10(16)14(19)20/h10,15H,4-6H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyKZTLEDAGXNGTKI-JTQLQIEISA-N
MW278.31 g/mol
LogP1.52
Rot. Bonds3

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119365299) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119365299
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)O)c1C
InChIInChI=1S/C14H18N2O4/c1-7-11(9(3)17)8(2)15-12(7)13(18)16-6-4-5-10(16)14(19)20/h10,15H,4-6H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyKZTLEDAGXNGTKI-JTQLQIEISA-N
XLogP1.52
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
1-[5-(2-ethylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47101065
1-[5-[(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 32626574
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
methyl 2,4-dimethyl-5-(2-methylpiperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 18106364
1-[2,4-dimethyl-5-[(2S)-2-methylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 33311355
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 119365299) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)O)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KZTLEDAGXNGTKI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O4/c1-7-11(9(3)17)8(2)15-12(7)13(18)16-6-4-5-10(16)14(19)20/h10,15H,4-6H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).