methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate

C9H9FN2O4 — CID 171206095

IUPACmethyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c1-16-9(13)8(11)6-3-2-5(10)4-7(6)12(14)15/h2-4,8H,11H2,1H3/t8-/m0/s1
InChIKeyVWKVPYJEZMYGND-QMMMGPOBSA-N
MW228.18 g/mol
LogP0.91
Rot. Bonds3

About methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate

methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate (PubChem CID 171206095) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
PubChem CID171206095
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Namemethyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c1-16-9(13)8(11)6-3-2-5(10)4-7(6)12(14)15/h2-4,8H,11H2,1H3/t8-/m0/s1
InChIKeyVWKVPYJEZMYGND-QMMMGPOBSA-N
XLogP0.91
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.91
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

methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (2S)-2-amino-2-(4-fluoro-2-methoxyphenyl)acetate;hydrochloride
CID 171205347
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
CID 171262745
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate (CID 171206095) is methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate is COC(=O)[C@@H](N)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate?
The InChIKey is VWKVPYJEZMYGND-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9FN2O4/c1-16-9(13)8(11)6-3-2-5(10)4-7(6)12(14)15/h2-4,8H,11H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate?
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate has a molecular weight of 228.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate is sourced from PubChem (CID 171206095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).