[methyl(phenylmethoxycarbonyl)amino]methyl benzoate

C17H17NO4 — CID 143845150

IUPAC[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
SMILESCN(COC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(13-22-16(19)15-10-6-3-7-11-15)17(20)21-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyUWNRYQXUWRKSQP-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.07
Rot. Bonds5

About [methyl(phenylmethoxycarbonyl)amino]methyl benzoate

[methyl(phenylmethoxycarbonyl)amino]methyl benzoate (PubChem CID 143845150) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [methyl(phenylmethoxycarbonyl)amino]methyl benzoate.

Molecular Properties

Compound Name[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
PubChem CID143845150
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
SMILESCN(COC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(13-22-16(19)15-10-6-3-7-11-15)17(20)21-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyUWNRYQXUWRKSQP-UHFFFAOYSA-N
XLogP3.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl benzoate
CID 2345
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl acetate;benzyl benzoate
CID 158805672
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate;2-phenylacetic acid
CID 70386781
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342

Frequently Asked Questions

What is the IUPAC name of [methyl(phenylmethoxycarbonyl)amino]methyl benzoate?
The IUPAC name of [methyl(phenylmethoxycarbonyl)amino]methyl benzoate (CID 143845150) is [methyl(phenylmethoxycarbonyl)amino]methyl benzoate.
What is the SMILES notation for [methyl(phenylmethoxycarbonyl)amino]methyl benzoate?
The canonical SMILES for [methyl(phenylmethoxycarbonyl)amino]methyl benzoate is CN(COC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [methyl(phenylmethoxycarbonyl)amino]methyl benzoate?
The InChIKey is UWNRYQXUWRKSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(13-22-16(19)15-10-6-3-7-11-15)17(20)21-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3.
What are the key properties of [methyl(phenylmethoxycarbonyl)amino]methyl benzoate?
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenylmethoxycarbonyl)amino]methyl benzoate is sourced from PubChem (CID 143845150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).