[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate

C17H17NO4 — CID 57195547

IUPAC[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
SMILESCC(=O)ON(C)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-13(19)22-18(2)17(20)21-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyXIHWMCQLYWSAFJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.40
Rot. Bonds3

About [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate

[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate (PubChem CID 57195547) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate.

Molecular Properties

Compound Name[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
PubChem CID57195547
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
SMILESCC(=O)ON(C)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-13(19)22-18(2)17(20)21-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyXIHWMCQLYWSAFJ-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
benzyl N,N-dimethylcarbamate
CID 12963450
(4-phenylphenyl)methyl carbamate
CID 123751479
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
CID 166811069
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
CID 70808950
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate
CID 8785
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
CID 174511037
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
benzyl N-acetyl-N-aminocarbamate
CID 67604274

Frequently Asked Questions

What is the IUPAC name of [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate?
The IUPAC name of [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate (CID 57195547) is [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate.
What is the SMILES notation for [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate?
The canonical SMILES for [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate is CC(=O)ON(C)C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate?
The InChIKey is XIHWMCQLYWSAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-13(19)22-18(2)17(20)21-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate?
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate has a molecular weight of 299.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate is sourced from PubChem (CID 57195547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).