ethyl 3-(3-methylphenyl)azetidine-3-carboxylate

C13H17NO2 — CID 170322404

IUPACethyl 3-(3-methylphenyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(c2cccc(C)c2)CNC1
InChIInChI=1S/C13H17NO2/c1-3-16-12(15)13(8-14-9-13)11-6-4-5-10(2)7-11/h4-7,14H,3,8-9H2,1-2H3
InChIKeyPFAPAQBUSURCIR-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.40
Rot. Bonds3

About ethyl 3-(3-methylphenyl)azetidine-3-carboxylate

ethyl 3-(3-methylphenyl)azetidine-3-carboxylate (PubChem CID 170322404) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 3-(3-methylphenyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylphenyl)azetidine-3-carboxylate
PubChem CID170322404
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 3-(3-methylphenyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(c2cccc(C)c2)CNC1
InChIInChI=1S/C13H17NO2/c1-3-16-12(15)13(8-14-9-13)11-6-4-5-10(2)7-11/h4-7,14H,3,8-9H2,1-2H3
InChIKeyPFAPAQBUSURCIR-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
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1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
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ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate
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ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
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ethyl 2-(diethylamino)-1-(3-methylphenyl)cyclopentane-1-carboxylate
CID 175043420
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
propan-2-yl 1-(3-methylphenyl)cyclobutane-1-carboxylate
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1-(3-methylphenyl)cyclopent-3-ene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylphenyl)azetidine-3-carboxylate?
The IUPAC name of ethyl 3-(3-methylphenyl)azetidine-3-carboxylate (CID 170322404) is ethyl 3-(3-methylphenyl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylphenyl)azetidine-3-carboxylate?
The canonical SMILES for ethyl 3-(3-methylphenyl)azetidine-3-carboxylate is CCOC(=O)C1(c2cccc(C)c2)CNC1.
What is the InChIKey of ethyl 3-(3-methylphenyl)azetidine-3-carboxylate?
The InChIKey is PFAPAQBUSURCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-12(15)13(8-14-9-13)11-6-4-5-10(2)7-11/h4-7,14H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(3-methylphenyl)azetidine-3-carboxylate?
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylphenyl)azetidine-3-carboxylate is sourced from PubChem (CID 170322404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).