3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid

C9H10FNO3 — CID 66514170

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
SMILESN[C@H](CO)c1cccc(C(=O)O)c1F
InChIInChI=1S/C9H10FNO3/c10-8-5(7(11)4-12)2-1-3-6(8)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1
InChIKeyAXBRPEVEAGCLKD-SSDOTTSWSA-N
MW199.18 g/mol
LogP0.52
Rot. Bonds3

About 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid

3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid (PubChem CID 66514170) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
PubChem CID66514170
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
SMILESN[C@H](CO)c1cccc(C(=O)O)c1F
InChIInChI=1S/C9H10FNO3/c10-8-5(7(11)4-12)2-1-3-6(8)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1
InChIKeyAXBRPEVEAGCLKD-SSDOTTSWSA-N
XLogP0.52
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66510253
(2S)-2-amino-2-(2,3-difluorophenyl)ethanol;hydrochloride
CID 171204156
(2R)-2-amino-2-(3-amino-2-fluorophenyl)ethanol
CID 130642368
(2R)-2-amino-2-(3-bromo-2-fluorophenyl)ethanol
CID 66514745
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
CID 130884198
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
3-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 140673362

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid (CID 66514170) is 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid is N[C@H](CO)c1cccc(C(=O)O)c1F.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid?
The InChIKey is AXBRPEVEAGCLKD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10FNO3/c10-8-5(7(11)4-12)2-1-3-6(8)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid?
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid has a molecular weight of 199.18 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 66514170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).