1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one

C12H19NO — CID 134421622

IUPAC1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1C2C[C@H]2CN1C(=O)CC(C)C
InChIInChI=1S/C12H19NO/c1-4-11-10-6-9(10)7-13(11)12(14)5-8(2)3/h4,8-11H,1,5-7H2,2-3H3/t9-,10?,11+/m0/s1
InChIKeyXMOVSDWRRFIITP-KHUXNXPUSA-N
MW193.29 g/mol
LogP2.07
Rot. Bonds3

About 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one

1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one (PubChem CID 134421622) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one
PubChem CID134421622
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1C2C[C@H]2CN1C(=O)CC(C)C
InChIInChI=1S/C12H19NO/c1-4-11-10-6-9(10)7-13(11)12(14)5-8(2)3/h4,8-11H,1,5-7H2,2-3H3/t9-,10?,11+/m0/s1
InChIKeyXMOVSDWRRFIITP-KHUXNXPUSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one (CID 134421622) is 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one is C=C[C@@H]1C2C[C@H]2CN1C(=O)CC(C)C.
What is the InChIKey of 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one?
The InChIKey is XMOVSDWRRFIITP-KHUXNXPUSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-11-10-6-9(10)7-13(11)12(14)5-8(2)3/h4,8-11H,1,5-7H2,2-3H3/t9-,10?,11+/m0/s1.
What are the key properties of 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one?
1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134421622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).