ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride

C12H16ClFN2O4 — CID 171248694

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H15FN2O4.ClH/c1-3-19-12(16)10(13)11(14)8-5-4-7(2)9(6-8)15(17)18;/h4-6,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyKEYRSCBNXBMILD-GQNCZFCYSA-N
MW306.72 g/mol
LogP2.23
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171248694) has the molecular formula C12H16ClFN2O4 and a molecular weight of 306.72 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171248694
Molecular FormulaC12H16ClFN2O4
Molecular Weight306.72 g/mol
Exact Mass306.08
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H15FN2O4.ClH/c1-3-19-12(16)10(13)11(14)8-5-4-7(2)9(6-8)15(17)18;/h4-6,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyKEYRSCBNXBMILD-GQNCZFCYSA-N
XLogP2.23
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.23
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

ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride (CID 171248694) is ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is KEYRSCBNXBMILD-GQNCZFCYSA-N. The full InChI is InChI=1S/C12H15FN2O4.ClH/c1-3-19-12(16)10(13)11(14)8-5-4-7(2)9(6-8)15(17)18;/h4-6,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 306.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171248694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).