(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid

C9H8FNO5 — CID 95997423

IUPAC(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FNO5/c10-6-2-1-5(3-7(6)11(15)16)8(12)4-9(13)14/h1-3,8,12H,4H2,(H,13,14)/t8-/m0/s1
InChIKeyQMOFGPMEBVQVQI-QMMMGPOBSA-N
MW229.16 g/mol
LogP1.24
Rot. Bonds4

About (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid

(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid (PubChem CID 95997423) has the molecular formula C9H8FNO5 and a molecular weight of 229.16 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
PubChem CID95997423
Molecular FormulaC9H8FNO5
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FNO5/c10-6-2-1-5(3-7(6)11(15)16)8(12)4-9(13)14/h1-3,8,12H,4H2,(H,13,14)/t8-/m0/s1
InChIKeyQMOFGPMEBVQVQI-QMMMGPOBSA-N
XLogP1.24
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.24
H-Bond Donors ≤ 52
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

3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82315313
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82315318
3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 52953006
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82216795
3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
CID 110830686
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid (CID 95997423) is (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid is O=C(O)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid?
The InChIKey is QMOFGPMEBVQVQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8FNO5/c10-6-2-1-5(3-7(6)11(15)16)8(12)4-9(13)14/h1-3,8,12H,4H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid?
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid has a molecular weight of 229.16 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 95997423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).