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

C13H16O2 — CID 112724218

IUPACmethyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C)c2)CCC1
InChIInChI=1S/C13H16O2/c1-10-5-3-6-11(9-10)13(7-4-8-13)12(14)15-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyYTWJEOKXGLJACQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.59
Rot. Bonds2

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

methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate (PubChem CID 112724218) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
PubChem CID112724218
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C)c2)CCC1
InChIInChI=1S/C13H16O2/c1-10-5-3-6-11(9-10)13(7-4-8-13)12(14)15-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyYTWJEOKXGLJACQ-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
propan-2-yl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724219
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxylate
CID 116963948
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone
CID 79410950
N-[(1-hydroxycyclobutyl)methyl]-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 111445825
N-(2-chloroprop-2-enyl)-1-(3-methylphenyl)cyclobutane-1-carboxamide
CID 113238634
N-(2-hydroxy-2-methylpropyl)-1-(3-methylphenyl)cyclobutane-1-carboxamide
CID 65109762

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate (CID 112724218) is methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2cccc(C)c2)CCC1.
What is the InChIKey of methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate?
The InChIKey is YTWJEOKXGLJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-5-3-6-11(9-10)13(7-4-8-13)12(14)15-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate?
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate has a molecular weight of 204.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 112724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).