(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride

C9H11ClFNO3 — CID 162344213

IUPAC(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(F)ccc1O
InChIInChI=1S/C9H10FNO3.ClH/c10-5-1-2-8(12)6(3-5)7(11)4-9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyVCLORIBBXDPQBL-FJXQXJEOSA-N
MW235.64 g/mol
LogP1.43
Rot. Bonds3

About (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride

(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 162344213) has the molecular formula C9H11ClFNO3 and a molecular weight of 235.64 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
PubChem CID162344213
Molecular FormulaC9H11ClFNO3
Molecular Weight235.64 g/mol
Exact Mass235.04
IUPAC Name(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(F)ccc1O
InChIInChI=1S/C9H10FNO3.ClH/c10-5-1-2-8(12)6(3-5)7(11)4-9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyVCLORIBBXDPQBL-FJXQXJEOSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319083

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride (CID 162344213) is (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)O)c1cc(F)ccc1O.
What is the InChIKey of (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is VCLORIBBXDPQBL-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10FNO3.ClH/c10-5-1-2-8(12)6(3-5)7(11)4-9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride?
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 235.64 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 162344213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).