1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

C16H22N2O3 — CID 138810698

IUPAC1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C16H22N2O3/c1-8-14(9(2)17-15(8)10(3)19)16(21)18-6-11-4-13(20)5-12(11)7-18/h11-13,17,20H,4-7H2,1-3H3/t11-,12+,13?
InChIKeyNMQCTPGEESQJHF-FUNVUKJBSA-N
MW290.36 g/mol
LogP1.68
Rot. Bonds2

About 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (PubChem CID 138810698) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
PubChem CID138810698
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C16H22N2O3/c1-8-14(9(2)17-15(8)10(3)19)16(21)18-6-11-4-13(20)5-12(11)7-18/h11-13,17,20H,4-7H2,1-3H3/t11-,12+,13?
InChIKeyNMQCTPGEESQJHF-FUNVUKJBSA-N
XLogP1.68
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 133109471
4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 103536826
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135095249
1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 118792324
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-[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
tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 71171786
1-[2,4-dimethyl-5-[(2S)-2-methylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 33311355
1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 42532943
4-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 102934038
1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
CID 50978683

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (CID 138810698) is 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)c1C.
What is the InChIKey of 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The InChIKey is NMQCTPGEESQJHF-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-8-14(9(2)17-15(8)10(3)19)16(21)18-6-11-4-13(20)5-12(11)7-18/h11-13,17,20H,4-7H2,1-3H3/t11-,12+,13?.
What are the key properties of 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 138810698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).