methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate

C14H16O3 — CID 116922080

IUPACmethyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2cccc(C)c2)CCC1
InChIInChI=1S/C14H16O3/c1-10-5-3-6-11(9-10)12(15)14(7-4-8-14)13(16)17-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyIVPUTUNFKCCWCG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.52
Rot. Bonds3

About methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate

methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate (PubChem CID 116922080) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
PubChem CID116922080
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2cccc(C)c2)CCC1
InChIInChI=1S/C14H16O3/c1-10-5-3-6-11(9-10)12(15)14(7-4-8-14)13(16)17-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyIVPUTUNFKCCWCG-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.52
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

(1-aminocyclobutyl)-(3-methylphenyl)methanone
CID 116598453
methyl 1-(4-methoxy-3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922051
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
(4-methoxyoxan-4-yl)-(3-methylphenyl)methanone
CID 116748760
[1-(dimethylamino)cyclohexyl]-(3-methylphenyl)methanone
CID 79066640
3-(3-methylbenzoyl)oxetane-3-carboxylic acid
CID 116922434
3-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]benzamide
CID 115267528
N-[5-[(3-fluorobenzoyl)amino]-1-bicyclo[3.2.1]octanyl]-3-methylbenzamide
CID 57406298
1-(3-methylbenzoyl)cyclopentane-1-carbonitrile
CID 102358495
(1-methoxy-4-methylcyclohexyl)-(3-methylphenyl)methanone
CID 116749281

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate (CID 116922080) is methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate is COC(=O)C1(C(=O)c2cccc(C)c2)CCC1.
What is the InChIKey of methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate?
The InChIKey is IVPUTUNFKCCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-5-3-6-11(9-10)12(15)14(7-4-8-14)13(16)17-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate?
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116922080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).