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

C16H23N3O2 — CID 120659774

IUPAC1-[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
SMILESCCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H23N3O2/c1-4-13-14(10(3)20)9(2)18-15(13)16(21)19-7-11-5-17-6-12(11)8-19/h11-12,17-18H,4-8H2,1-3H3/t11-,12+
InChIKeyBDHHMAQKZIGCKD-TXEJJXNPSA-N
MW289.38 g/mol
LogP1.38
Rot. Bonds3

About 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

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 (PubChem CID 120659774) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID120659774
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[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
SMILESCCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H23N3O2/c1-4-13-14(10(3)20)9(2)18-15(13)16(21)19-7-11-5-17-6-12(11)8-19/h11-12,17-18H,4-8H2,1-3H3/t11-,12+
InChIKeyBDHHMAQKZIGCKD-TXEJJXNPSA-N
XLogP1.38
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952217
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-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[4-ethyl-2-methyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119471669
1-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120743049
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
4-acetyl-3-ethyl-5-methyl-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119451704
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 119663008
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 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?
The InChIKey is BDHHMAQKZIGCKD-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-13-14(10(3)20)9(2)18-15(13)16(21)19-7-11-5-17-6-12(11)8-19/h11-12,17-18H,4-8H2,1-3H3/t11-,12+.
What are the key properties of 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?
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 has a molecular weight of 289.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).