[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate

C12H15N3O6 — CID 175027742

IUPAC[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate
SMILESCCN(OC(=O)CN)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-14(21-11(16)7-13)12(17)20-8-9-5-3-4-6-10(9)15(18)19/h3-6H,2,7-8,13H2,1H3
InChIKeyZSAKUGHNKZVOOF-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.97
Rot. Bonds5

About [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate

[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate (PubChem CID 175027742) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate.

Molecular Properties

Compound Name[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate
PubChem CID175027742
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate
SMILESCCN(OC(=O)CN)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-14(21-11(16)7-13)12(17)20-8-9-5-3-4-6-10(9)15(18)19/h3-6H,2,7-8,13H2,1H3
InChIKeyZSAKUGHNKZVOOF-UHFFFAOYSA-N
XLogP0.97
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate 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

(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl N,N-di(nonan-4-yl)carbamate
CID 122693825
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
CID 153333064
(2-nitrophenyl)methoxymethanamine
CID 175012109
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494

Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate?
The IUPAC name of [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate (CID 175027742) is [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate.
What is the SMILES notation for [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate?
The canonical SMILES for [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate is CCN(OC(=O)CN)C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate?
The InChIKey is ZSAKUGHNKZVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-14(21-11(16)7-13)12(17)20-8-9-5-3-4-6-10(9)15(18)19/h3-6H,2,7-8,13H2,1H3.
What are the key properties of [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate?
[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate has a molecular weight of 297.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate is sourced from PubChem (CID 175027742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).