methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

C10H12ClFN2O5 — CID 171255458

IUPACmethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H11FN2O5.ClH/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17;/h2-3,7,15H,4,12H2,1H3;1H/t7-;/m0./s1
InChIKeyJZAVPGBNOKMOPC-FJXQXJEOSA-N
MW294.67 g/mol
LogP1.42
Rot. Bonds4

About methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171255458) has the molecular formula C10H12ClFN2O5 and a molecular weight of 294.67 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171255458
Molecular FormulaC10H12ClFN2O5
Molecular Weight294.67 g/mol
Exact Mass294.04
IUPAC Namemethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H11FN2O5.ClH/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17;/h2-3,7,15H,4,12H2,1H3;1H/t7-;/m0./s1
InChIKeyJZAVPGBNOKMOPC-FJXQXJEOSA-N
XLogP1.42
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (CID 171255458) is methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1cc(F)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is JZAVPGBNOKMOPC-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11FN2O5.ClH/c1-18-9(14)4-7(12)6-2-5(11)3-8(10(6)15)13(16)17;/h2-3,7,15H,4,12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 294.67 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171255458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).