(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid

C10H8FNO3 — CID 20649435

IUPAC(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid
SMILESO=C=N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15)/t9-/m0/s1
InChIKeyYLERUCXFNDPOOQ-VIFPVBQESA-N
MW209.18 g/mol
LogP1.16
Rot. Bonds4

About (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid

(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid (PubChem CID 20649435) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid
PubChem CID20649435
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid
SMILESO=C=N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15)/t9-/m0/s1
InChIKeyYLERUCXFNDPOOQ-VIFPVBQESA-N
XLogP1.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid (CID 20649435) is (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid is O=C=N[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
The InChIKey is YLERUCXFNDPOOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8FNO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,9H,5H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid?
(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid has a molecular weight of 209.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid is sourced from PubChem (CID 20649435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).