1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone

C12H19NO — CID 135189753

IUPAC1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C=CC(C)(C)[C@H]2CN1C
InChIInChI=1S/C12H19NO/c1-8(14)11-9-5-6-12(2,3)10(9)7-13(11)4/h5-6,9-11H,7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyUACWLXMSGJJQDS-GARJFASQSA-N
MW193.29 g/mol
LogP1.72
Rot. Bonds1

About 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone

1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone (PubChem CID 135189753) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone
PubChem CID135189753
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C=CC(C)(C)[C@H]2CN1C
InChIInChI=1S/C12H19NO/c1-8(14)11-9-5-6-12(2,3)10(9)7-13(11)4/h5-6,9-11H,7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyUACWLXMSGJJQDS-GARJFASQSA-N
XLogP1.72
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 ≤ 51.72
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-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone (CID 135189753) is 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone is CC(=O)[C@@H]1[C@H]2C=CC(C)(C)[C@H]2CN1C.
What is the InChIKey of 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone?
The InChIKey is UACWLXMSGJJQDS-GARJFASQSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(14)11-9-5-6-12(2,3)10(9)7-13(11)4/h5-6,9-11H,7H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone?
1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone has a molecular weight of 193.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone is sourced from PubChem (CID 135189753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).