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

C15H20N2O4 — CID 119366078

IUPAC(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC[C@H]2C(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H20N2O4/c1-4-10-12(9(3)18)8(2)16-13(10)14(19)17-7-5-6-11(17)15(20)21/h11,16H,4-7H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyJQTKINPGAQATEB-NSHDSACASA-N
MW292.33 g/mol
LogP1.78
Rot. Bonds4

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

(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119366078) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119366078
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC[C@H]2C(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H20N2O4/c1-4-10-12(9(3)18)8(2)16-13(10)14(19)17-7-5-6-11(17)15(20)21/h11,16H,4-7H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyJQTKINPGAQATEB-NSHDSACASA-N
XLogP1.78
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365299
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[4-ethyl-2-methyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119471669
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 119663008
4-acetyl-3-ethyl-5-methyl-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 94800034
4-acetyl-3-ethyl-5-methyl-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119451704
tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 51966139
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 119366078) is (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is CCc1c(C(=O)N2CCC[C@H]2C(=O)O)[nH]c(C)c1C(C)=O.
What is the InChIKey of (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JQTKINPGAQATEB-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-10-12(9(3)18)8(2)16-13(10)14(19)17-7-5-6-11(17)15(20)21/h11,16H,4-7H2,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.78, 4 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-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).