methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

C12H16ClFN2O5 — CID 171254677

IUPACmethyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C12H15FN2O5.ClH/c1-12(2,11(17)20-3)10(14)7-4-6(15(18)19)5-8(13)9(7)16;/h4-5,10,16H,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyJXMOTNMIQGTBHG-HNCPQSOCSA-N
MW322.72 g/mol
LogP2.06
Rot. Bonds4

About methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171254677) has the molecular formula C12H16ClFN2O5 and a molecular weight of 322.72 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171254677
Molecular FormulaC12H16ClFN2O5
Molecular Weight322.72 g/mol
Exact Mass322.07
IUPAC Namemethyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C12H15FN2O5.ClH/c1-12(2,11(17)20-3)10(14)7-4-6(15(18)19)5-8(13)9(7)16;/h4-5,10,16H,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyJXMOTNMIQGTBHG-HNCPQSOCSA-N
XLogP2.06
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.06
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 (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
CID 118622713

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171254677) is methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is JXMOTNMIQGTBHG-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15FN2O5.ClH/c1-12(2,11(17)20-3)10(14)7-4-6(15(18)19)5-8(13)9(7)16;/h4-5,10,16H,14H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 322.72 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171254677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).