1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone

C14H23NO2 — CID 58047975

IUPAC1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone
SMILESCCC(CC)O[C@@H]1CC(C)=C[C@@H]2C1N2C(C)=O
InChIInChI=1S/C14H23NO2/c1-5-11(6-2)17-13-8-9(3)7-12-14(13)15(12)10(4)16/h7,11-14H,5-6,8H2,1-4H3/t12-,13-,14?,15?/m1/s1
InChIKeyNYPVUNGHWLRFTN-LMRVLLHPSA-N
MW237.34 g/mol
LogP2.51
Rot. Bonds4

About 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone

1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone (PubChem CID 58047975) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone
PubChem CID58047975
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone
SMILESCCC(CC)O[C@@H]1CC(C)=C[C@@H]2C1N2C(C)=O
InChIInChI=1S/C14H23NO2/c1-5-11(6-2)17-13-8-9(3)7-12-14(13)15(12)10(4)16/h7,11-14H,5-6,8H2,1-4H3/t12-,13-,14?,15?/m1/s1
InChIKeyNYPVUNGHWLRFTN-LMRVLLHPSA-N
XLogP2.51
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone?
The IUPAC name of 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone (CID 58047975) is 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone?
The canonical SMILES for 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone is CCC(CC)O[C@@H]1CC(C)=C[C@@H]2C1N2C(C)=O.
What is the InChIKey of 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone?
The InChIKey is NYPVUNGHWLRFTN-LMRVLLHPSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-11(6-2)17-13-8-9(3)7-12-14(13)15(12)10(4)16/h7,11-14H,5-6,8H2,1-4H3/t12-,13-,14?,15?/m1/s1.
What are the key properties of 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone?
1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone has a molecular weight of 237.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone is sourced from PubChem (CID 58047975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).