methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate

C15H18N2O4 — CID 71785230

IUPACmethyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1CN(C(C)=O)C1
InChIInChI=1S/C15H18N2O4/c1-10(18)17-8-11(9-17)14(19)16(2)13-7-5-4-6-12(13)15(20)21-3/h4-7,11H,8-9H2,1-3H3
InChIKeyOBYSUDGIUHLZDW-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.91
Rot. Bonds3

About methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate

methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate (PubChem CID 71785230) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
PubChem CID71785230
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1CN(C(C)=O)C1
InChIInChI=1S/C15H18N2O4/c1-10(18)17-8-11(9-17)14(19)16(2)13-7-5-4-6-12(13)15(20)21-3/h4-7,11H,8-9H2,1-3H3
InChIKeyOBYSUDGIUHLZDW-UHFFFAOYSA-N
XLogP0.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
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CID 43423118
methyl 2-[cyclopropylcarbamoyl(methyl)amino]benzoate
CID 62700811
methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate
CID 43623087
3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3569270
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
CID 43423111
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate
CID 90572779
methyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-methylamino]benzoate
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methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
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methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate (CID 71785230) is methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)C1CN(C(C)=O)C1.
What is the InChIKey of methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate?
The InChIKey is OBYSUDGIUHLZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(18)17-8-11(9-17)14(19)16(2)13-7-5-4-6-12(13)15(20)21-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate?
methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate has a molecular weight of 290.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate is sourced from PubChem (CID 71785230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).