ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate

C16H18O3 — CID 178172467

IUPACethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CCC2(c3ccccc3)CC12
InChIInChI=1S/C16H18O3/c1-2-19-15(18)14-12-10-16(12,9-8-13(14)17)11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyRJGJBZBJGAFISS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.49
Rot. Bonds3

About ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate

ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 178172467) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
PubChem CID178172467
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CCC2(c3ccccc3)CC12
InChIInChI=1S/C16H18O3/c1-2-19-15(18)14-12-10-16(12,9-8-13(14)17)11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyRJGJBZBJGAFISS-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
CID 25426402
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl (4aR,8aR)-2-benzyl-1,6-dioxo-4a-phenyl-3,4,5,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 18391443
CID 101241031
CID 101241031
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate (CID 178172467) is ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1C(=O)CCC2(c3ccccc3)CC12.
What is the InChIKey of ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is RJGJBZBJGAFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-19-15(18)14-12-10-16(12,9-8-13(14)17)11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate?
ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 178172467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).