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

C10H13ClN2O4 — CID 67675952

IUPACmethyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)8(11)6-7-4-2-3-5-9(7)12(14)15;/h2-5,8H,6,11H2,1H3;1H/t8-;/m0./s1
InChIKeyUODHHHLBCIYUCW-QRPNPIFTSA-N
MW260.68 g/mol
LogP1.06
Rot. Bonds4

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

methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride (PubChem CID 67675952) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
PubChem CID67675952
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Namemethyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)8(11)6-7-4-2-3-5-9(7)12(14)15;/h2-5,8H,6,11H2,1H3;1H/t8-;/m0./s1
InChIKeyUODHHHLBCIYUCW-QRPNPIFTSA-N
XLogP1.06
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.06
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'}

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Related Compounds

2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
CID 171238134
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride (CID 67675952) is methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride?
The InChIKey is UODHHHLBCIYUCW-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12N2O4.ClH/c1-16-10(13)8(11)6-7-4-2-3-5-9(7)12(14)15;/h2-5,8H,6,11H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 67675952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).