(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate

C14H14O4 — CID 22450663

IUPAC(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(OC(=O)C2C3CCC(=O)C32)cc1
InChIInChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyYJZWLAAKBMCKBO-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.83
Rot. Bonds3

About (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate

(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22450663) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22450663
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(OC(=O)C2C3CCC(=O)C32)cc1
InChIInChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyYJZWLAAKBMCKBO-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 22450684
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate
CID 91163520
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828221
(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828212
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
dimethyl (1R,2R,4R,8R,9S,10S,11R,12S,13R,17R)-7,14-dioxopentacyclo[10.6.0.02,9.04,8.013,17]octadecane-10,11-dicarboxylate
CID 124793417
(4-methoxyphenyl) imidazolidine-4-carboxylate
CID 151589468
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22450663) is (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate is COc1ccc(OC(=O)C2C3CCC(=O)C32)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is YJZWLAAKBMCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).