1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone

C12H19NO — CID 70335742

IUPAC1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone
SMILESCC(=O)C1C[C@@H]2CCC=CCC2N1C
InChIInChI=1S/C12H19NO/c1-9(14)12-8-10-6-4-3-5-7-11(10)13(12)2/h3,5,10-12H,4,6-8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyNFAVCKWVYOSCAM-UNXYVOJBSA-N
MW193.29 g/mol
LogP2.00
Rot. Bonds1

About 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone

1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone (PubChem CID 70335742) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone
PubChem CID70335742
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone
SMILESCC(=O)C1C[C@@H]2CCC=CCC2N1C
InChIInChI=1S/C12H19NO/c1-9(14)12-8-10-6-4-3-5-7-11(10)13(12)2/h3,5,10-12H,4,6-8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyNFAVCKWVYOSCAM-UNXYVOJBSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone (CID 70335742) is 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone is CC(=O)C1C[C@@H]2CCC=CCC2N1C.
What is the InChIKey of 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone?
The InChIKey is NFAVCKWVYOSCAM-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H19NO/c1-9(14)12-8-10-6-4-3-5-7-11(10)13(12)2/h3,5,10-12H,4,6-8H2,1-2H3/t10-,11?,12?/m0/s1.
What are the key properties of 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone?
1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone has a molecular weight of 193.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone is sourced from PubChem (CID 70335742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).