(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate

C17H16N2O6 — CID 21283416

IUPAC(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
SMILESCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O6/c1-18(17(21)24-12-13-5-3-2-4-6-13)11-16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3
InChIKeyAXQVNMTVTYLHKM-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.77
Rot. Bonds6

About (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate

(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate (PubChem CID 21283416) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
PubChem CID21283416
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
SMILESCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O6/c1-18(17(21)24-12-13-5-3-2-4-6-13)11-16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3
InChIKeyAXQVNMTVTYLHKM-UHFFFAOYSA-N
XLogP2.77
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)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

benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058242
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate?
The IUPAC name of (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate (CID 21283416) is (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate is CN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate?
The InChIKey is AXQVNMTVTYLHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-18(17(21)24-12-13-5-3-2-4-6-13)11-16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10H,11-12H2,1H3.
What are the key properties of (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate?
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate has a molecular weight of 344.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate is sourced from PubChem (CID 21283416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).