methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate

C9H12O3 — CID 130037727

IUPACmethyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(=O)C1CC2
InChIInChI=1S/C9H12O3/c1-12-8(11)9-4-2-6(9)7(10)3-5-9/h6H,2-5H2,1H3
InChIKeyZCOSMIOLWWZTSH-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds1

About methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate

methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate (PubChem CID 130037727) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
PubChem CID130037727
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(=O)C1CC2
InChIInChI=1S/C9H12O3/c1-12-8(11)9-4-2-6(9)7(10)3-5-9/h6H,2-5H2,1H3
InChIKeyZCOSMIOLWWZTSH-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
CID 133054096
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134119
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
CID 11127492
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
methyl 4-aminobicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 164662398
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate?
The IUPAC name of methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate (CID 130037727) is methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate?
The canonical SMILES for methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate is COC(=O)C12CCC(=O)C1CC2.
What is the InChIKey of methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate?
The InChIKey is ZCOSMIOLWWZTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-8(11)9-4-2-6(9)7(10)3-5-9/h6H,2-5H2,1H3.
What are the key properties of methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate?
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate is sourced from PubChem (CID 130037727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).