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

C16H22N2O4 — CID 120952217

IUPAC(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H22N2O4/c1-5-11-13(10(4)19)9(3)17-14(11)15(20)18-6-8(2)12(7-18)16(21)22/h8,12,17H,5-7H2,1-4H3,(H,21,22)/t8-,12-/m1/s1
InChIKeyKBKACLWUFOOXCL-PRHODGIISA-N
MW306.36 g/mol
LogP1.88
Rot. Bonds4

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

(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952217) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952217
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H22N2O4/c1-5-11-13(10(4)19)9(3)17-14(11)15(20)18-6-8(2)12(7-18)16(21)22/h8,12,17H,5-7H2,1-4H3,(H,21,22)/t8-,12-/m1/s1
InChIKeyKBKACLWUFOOXCL-PRHODGIISA-N
XLogP1.88
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 120659774
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
1-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120743049
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
1-[4-ethyl-2-methyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119471669
1-[4-ethyl-2-methyl-5-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 76885270
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 119663008
1-[5-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 20858592

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952217) is (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KBKACLWUFOOXCL-PRHODGIISA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-11-13(10(4)19)9(3)17-14(11)15(20)18-6-8(2)12(7-18)16(21)22/h8,12,17H,5-7H2,1-4H3,(H,21,22)/t8-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).