1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one

C16H28N2O — CID 120658262

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
SMILESCC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C1CCCCC1
InChIInChI=1S/C16H28N2O/c1-12(13-5-3-2-4-6-13)7-16(19)18-10-14-8-17-9-15(14)11-18/h12-15,17H,2-11H2,1H3/t12?,14-,15+
InChIKeyWMPWRWTWIJJACH-LQDVMPOASA-N
MW264.41 g/mol
LogP2.27
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one (PubChem CID 120658262) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
PubChem CID120658262
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
SMILESCC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C1CCCCC1
InChIInChI=1S/C16H28N2O/c1-12(13-5-3-2-4-6-13)7-16(19)18-10-14-8-17-9-15(14)11-18/h12-15,17H,2-11H2,1H3/t12?,14-,15+
InChIKeyWMPWRWTWIJJACH-LQDVMPOASA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one with MolForge

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Related Compounds

3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 119638791
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
CID 120658559
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
CID 120659500
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 141181267
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
N-cyclohexyl-4-(3-piperidin-4-ylbutanoyl)piperazine-1-carboxamide;hydrochloride
CID 119727435
2-[4-[(3R)-3-cyclohexylbutanoyl]piperazin-1-yl]acetamide
CID 95159173
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81464236
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one (CID 120658262) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one is CC(CC(=O)N1C[C@H]2CNC[C@H]2C1)C1CCCCC1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one?
The InChIKey is WMPWRWTWIJJACH-LQDVMPOASA-N. The full InChI is InChI=1S/C16H28N2O/c1-12(13-5-3-2-4-6-13)7-16(19)18-10-14-8-17-9-15(14)11-18/h12-15,17H,2-11H2,1H3/t12?,14-,15+.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one has a molecular weight of 264.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one is sourced from PubChem (CID 120658262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).