(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C19H24N2O2 — CID 162630294

IUPAC(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(C(=O)C3(c4ccccc4)CCCCC3)C[C@@H]12
InChIInChI=1S/C19H24N2O2/c22-17-16-13-21(12-14(16)11-20-17)18(23)19(9-5-2-6-10-19)15-7-3-1-4-8-15/h1,3-4,7-8,14,16H,2,5-6,9-13H2,(H,20,22)/t14-,16+/m0/s1
InChIKeyWNKLWOCZQHJADJ-GOEBONIOSA-N
MW312.41 g/mol
LogP2.09
Rot. Bonds2

About (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 162630294) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID162630294
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(C(=O)C3(c4ccccc4)CCCCC3)C[C@@H]12
InChIInChI=1S/C19H24N2O2/c22-17-16-13-21(12-14(16)11-20-17)18(23)19(9-5-2-6-10-19)15-7-3-1-4-8-15/h1,3-4,7-8,14,16H,2,5-6,9-13H2,(H,20,22)/t14-,16+/m0/s1
InChIKeyWNKLWOCZQHJADJ-GOEBONIOSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
CID 102679631
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
CID 107220719
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
(3R)-3-ethyl-4-[2-[1-(1-phenylcyclopentanecarbonyl)piperidin-4-yl]acetyl]piperazin-2-one
CID 92633607
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
[(3aS,9aR,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(1-phenylcyclopropyl)methanone
CID 98799325
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 120659893
5-(4-fluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 132772424
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
(1-phenylcyclopentyl)-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 151183103

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 162630294) is (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is O=C1NC[C@H]2CN(C(=O)C3(c4ccccc4)CCCCC3)C[C@@H]12.
What is the InChIKey of (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is WNKLWOCZQHJADJ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-17-16-13-21(12-14(16)11-20-17)18(23)19(9-5-2-6-10-19)15-7-3-1-4-8-15/h1,3-4,7-8,14,16H,2,5-6,9-13H2,(H,20,22)/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 312.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162630294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).