[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate

C17H17NO4 — CID 174511037

IUPAC[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)ON(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-13-7-6-10-15(11-13)16(19)22-18(2)17(20)21-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyZIQCFUQASIYCIY-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.34
Rot. Bonds3

About [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate

[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate (PubChem CID 174511037) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate.

Molecular Properties

Compound Name[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
PubChem CID174511037
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)ON(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-13-7-6-10-15(11-13)16(19)22-18(2)17(20)21-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyZIQCFUQASIYCIY-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenylmethoxycarbonylamino 3-methylbenzoate
CID 174511034
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
CID 59360918
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547

Frequently Asked Questions

What is the IUPAC name of [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate?
The IUPAC name of [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate (CID 174511037) is [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate.
What is the SMILES notation for [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate?
The canonical SMILES for [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate is Cc1cccc(C(=O)ON(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate?
The InChIKey is ZIQCFUQASIYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-13-7-6-10-15(11-13)16(19)22-18(2)17(20)21-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate?
[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate has a molecular weight of 299.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate is sourced from PubChem (CID 174511037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).