benzyl 2-oxospiro[3.4]octane-7-carboxylate

C16H18O3 — CID 178071153

IUPACbenzyl 2-oxospiro[3.4]octane-7-carboxylate
SMILESO=C1CC2(CCC(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C16H18O3/c17-14-9-16(10-14)7-6-13(8-16)15(18)19-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyWARHJMDYVXSSCL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.88
Rot. Bonds3

About benzyl 2-oxospiro[3.4]octane-7-carboxylate

benzyl 2-oxospiro[3.4]octane-7-carboxylate (PubChem CID 178071153) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is benzyl 2-oxospiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxospiro[3.4]octane-7-carboxylate
PubChem CID178071153
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namebenzyl 2-oxospiro[3.4]octane-7-carboxylate
SMILESO=C1CC2(CCC(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C16H18O3/c17-14-9-16(10-14)7-6-13(8-16)15(18)19-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyWARHJMDYVXSSCL-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate
CID 137028869
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate
CID 146240374
benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
CID 118601136

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxospiro[3.4]octane-7-carboxylate?
The IUPAC name of benzyl 2-oxospiro[3.4]octane-7-carboxylate (CID 178071153) is benzyl 2-oxospiro[3.4]octane-7-carboxylate.
What is the SMILES notation for benzyl 2-oxospiro[3.4]octane-7-carboxylate?
The canonical SMILES for benzyl 2-oxospiro[3.4]octane-7-carboxylate is O=C1CC2(CCC(C(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of benzyl 2-oxospiro[3.4]octane-7-carboxylate?
The InChIKey is WARHJMDYVXSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c17-14-9-16(10-14)7-6-13(8-16)15(18)19-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of benzyl 2-oxospiro[3.4]octane-7-carboxylate?
benzyl 2-oxospiro[3.4]octane-7-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxospiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 178071153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).