(3-fluorophenyl) (2S)-2-aminopropanoate

C9H10FNO2 — CID 18394493

IUPAC(3-fluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C9H10FNO2/c1-6(11)9(12)13-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3/t6-/m0/s1
InChIKeyIQVLNIMCUPALLL-LURJTMIESA-N
MW183.18 g/mol
LogP1.08
Rot. Bonds2

About (3-fluorophenyl) (2S)-2-aminopropanoate

(3-fluorophenyl) (2S)-2-aminopropanoate (PubChem CID 18394493) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is (3-fluorophenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(3-fluorophenyl) (2S)-2-aminopropanoate
PubChem CID18394493
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name(3-fluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C9H10FNO2/c1-6(11)9(12)13-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3/t6-/m0/s1
InChIKeyIQVLNIMCUPALLL-LURJTMIESA-N
XLogP1.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) (2S)-2-aminopropanoate?
The IUPAC name of (3-fluorophenyl) (2S)-2-aminopropanoate (CID 18394493) is (3-fluorophenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (3-fluorophenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (3-fluorophenyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) (2S)-2-aminopropanoate?
The InChIKey is IQVLNIMCUPALLL-LURJTMIESA-N. The full InChI is InChI=1S/C9H10FNO2/c1-6(11)9(12)13-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3/t6-/m0/s1.
What are the key properties of (3-fluorophenyl) (2S)-2-aminopropanoate?
(3-fluorophenyl) (2S)-2-aminopropanoate has a molecular weight of 183.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 18394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).