[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate

C12H16N2O4 — CID 174870471

IUPAC[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)11(15)18-13-8-9-4-6-10(7-5-9)14(16)17/h4-7,13H,8H2,1-3H3
InChIKeyMAJFLTSUXDSAQX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds4

About [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate

[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate (PubChem CID 174870471) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
PubChem CID174870471
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)11(15)18-13-8-9-4-6-10(7-5-9)14(16)17/h4-7,13H,8H2,1-3H3
InChIKeyMAJFLTSUXDSAQX-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate 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-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
CID 102597538
CID 102597538
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate
CID 174616712
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642

Frequently Asked Questions

What is the IUPAC name of [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate?
The IUPAC name of [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate (CID 174870471) is [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate?
The InChIKey is MAJFLTSUXDSAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)11(15)18-13-8-9-4-6-10(7-5-9)14(16)17/h4-7,13H,8H2,1-3H3.
What are the key properties of [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate?
[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate has a molecular weight of 252.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174870471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).