methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate

C13H16N2O3 — CID 112581140

IUPACmethyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cccc(NC(C)=O)c1
InChIInChI=1S/C13H16N2O3/c1-9(16)14-10-4-3-5-11(8-10)15-7-6-12(15)13(17)18-2/h3-5,8,12H,6-7H2,1-2H3,(H,14,16)
InChIKeyLZBYRDZTJNMRCF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.40
Rot. Bonds3

About methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate

methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate (PubChem CID 112581140) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
PubChem CID112581140
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cccc(NC(C)=O)c1
InChIInChI=1S/C13H16N2O3/c1-9(16)14-10-4-3-5-11(8-10)15-7-6-12(15)13(17)18-2/h3-5,8,12H,6-7H2,1-2H3,(H,14,16)
InChIKeyLZBYRDZTJNMRCF-UHFFFAOYSA-N
XLogP1.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
CID 112581386
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 79026340
N-[3-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078217

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate (CID 112581140) is methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1cccc(NC(C)=O)c1.
What is the InChIKey of methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate?
The InChIKey is LZBYRDZTJNMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)14-10-4-3-5-11(8-10)15-7-6-12(15)13(17)18-2/h3-5,8,12H,6-7H2,1-2H3,(H,14,16).
What are the key properties of methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate?
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).