1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

C16H18O3 — CID 22450692

IUPAC1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCC(OC(=O)C1C2CCC(=O)C21)c1ccccc1
InChIInChI=1S/C16H18O3/c1-2-13(10-6-4-3-5-7-10)19-16(18)15-11-8-9-12(17)14(11)15/h3-7,11,13-15H,2,8-9H2,1H3
InChIKeyWKUPPBAOEQLXGB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.91
Rot. Bonds4

About 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate

1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22450692) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22450692
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCC(OC(=O)C1C2CCC(=O)C21)c1ccccc1
InChIInChI=1S/C16H18O3/c1-2-13(10-6-4-3-5-7-10)19-16(18)15-11-8-9-12(17)14(11)15/h3-7,11,13-15H,2,8-9H2,1H3
InChIKeyWKUPPBAOEQLXGB-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-phenylpropyl 2-phenylacetate
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1-phenylpropyl (E)-but-2-enoate
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heptyl 1-phenylpropyl carbonate
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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22450692) is 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is CCC(OC(=O)C1C2CCC(=O)C21)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WKUPPBAOEQLXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-13(10-6-4-3-5-7-10)19-16(18)15-11-8-9-12(17)14(11)15/h3-7,11,13-15H,2,8-9H2,1H3.
What are the key properties of 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22450692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).