methyl (2S)-2-(2-nitrophenyl)propanoate

C10H11NO4 — CID 129390195

IUPACmethyl (2S)-2-(2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7(10(12)15-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3/t7-/m0/s1
InChIKeyHZQJIRPOWBNSQO-ZETCQYMHSA-N
MW209.20 g/mol
LogP1.87
Rot. Bonds3

About methyl (2S)-2-(2-nitrophenyl)propanoate

methyl (2S)-2-(2-nitrophenyl)propanoate (PubChem CID 129390195) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl (2S)-2-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-nitrophenyl)propanoate
PubChem CID129390195
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl (2S)-2-(2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7(10(12)15-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3/t7-/m0/s1
InChIKeyHZQJIRPOWBNSQO-ZETCQYMHSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(2-nitrophenyl)propanoate (CID 129390195) is methyl (2S)-2-(2-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(2-nitrophenyl)propanoate is COC(=O)[C@@H](C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-(2-nitrophenyl)propanoate?
The InChIKey is HZQJIRPOWBNSQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(10(12)15-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(2-nitrophenyl)propanoate?
methyl (2S)-2-(2-nitrophenyl)propanoate has a molecular weight of 209.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-nitrophenyl)propanoate is sourced from PubChem (CID 129390195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).