1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone

C16H28N2O — CID 166250727

IUPAC1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(CC(=O)N2[C@H](C)C[C@H]3CNC[C@H]32)C1
InChIInChI=1S/C16H28N2O/c1-11-4-3-5-13(6-11)8-16(19)18-12(2)7-14-9-17-10-15(14)18/h11-15,17H,3-10H2,1-2H3/t11?,12-,13?,14+,15-/m1/s1
InChIKeyMPOIRESOFOXXEY-FJGURNMVSA-N
MW264.41 g/mol
LogP2.41
Rot. Bonds2

About 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone

1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone (PubChem CID 166250727) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone
PubChem CID166250727
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(CC(=O)N2[C@H](C)C[C@H]3CNC[C@H]32)C1
InChIInChI=1S/C16H28N2O/c1-11-4-3-5-13(6-11)8-16(19)18-12(2)7-14-9-17-10-15(14)18/h11-15,17H,3-10H2,1-2H3/t11?,12-,13?,14+,15-/m1/s1
InChIKeyMPOIRESOFOXXEY-FJGURNMVSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone?
The IUPAC name of 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone (CID 166250727) is 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone.
What is the SMILES notation for 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone?
The canonical SMILES for 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone is CC1CCCC(CC(=O)N2[C@H](C)C[C@H]3CNC[C@H]32)C1.
What is the InChIKey of 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone?
The InChIKey is MPOIRESOFOXXEY-FJGURNMVSA-N. The full InChI is InChI=1S/C16H28N2O/c1-11-4-3-5-13(6-11)8-16(19)18-12(2)7-14-9-17-10-15(14)18/h11-15,17H,3-10H2,1-2H3/t11?,12-,13?,14+,15-/m1/s1.
What are the key properties of 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone?
1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone has a molecular weight of 264.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone is sourced from PubChem (CID 166250727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).