methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride

C12H17ClN2O4 — CID 171245626

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-12(2,11(15)18-3)10(13)8-6-4-5-7-9(8)14(16)17;/h4-7,10H,13H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQIGFZPORWORMLM-PPHPATTJSA-N
MW288.73 g/mol
LogP2.22
Rot. Bonds4

About methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride

methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride (PubChem CID 171245626) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
PubChem CID171245626
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-12(2,11(15)18-3)10(13)8-6-4-5-7-9(8)14(16)17;/h4-7,10H,13H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQIGFZPORWORMLM-PPHPATTJSA-N
XLogP2.22
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.22
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 methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride 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

methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride (CID 171245626) is methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride?
The InChIKey is QIGFZPORWORMLM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-12(2,11(15)18-3)10(13)8-6-4-5-7-9(8)14(16)17;/h4-7,10H,13H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171245626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).