4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid

C9H10FNO3 — CID 66514144

IUPAC4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid
SMILESN[C@H](CO)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C9H10FNO3/c10-7-3-5(9(13)14)1-2-6(7)8(11)4-12/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1
InChIKeyIPRDQSFUHAIPAY-MRVPVSSYSA-N
MW199.18 g/mol
LogP0.52
Rot. Bonds3

About 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid

4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid (PubChem CID 66514144) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid
PubChem CID66514144
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid
SMILESN[C@H](CO)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C9H10FNO3/c10-7-3-5(9(13)14)1-2-6(7)8(11)4-12/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1
InChIKeyIPRDQSFUHAIPAY-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid (CID 66514144) is 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid is N[C@H](CO)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid?
The InChIKey is IPRDQSFUHAIPAY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10FNO3/c10-7-3-5(9(13)14)1-2-6(7)8(11)4-12/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid?
4-[(1S)-1-amino-2-hydroxyethyl]-3-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 4-[(1S)-1-amino-2-hydroxyethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 66514144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).