(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid

C16H14FNO3 — CID 129305226

IUPAC(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid
SMILESC[C@H](C(=O)O)C1=Cc2nc(-c3ccc(F)cc3)oc2CC1
InChIInChI=1S/C16H14FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyCNSMJHZLEMHJKP-VIFPVBQESA-N
MW287.29 g/mol
LogP3.53
Rot. Bonds3

About (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid

(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid (PubChem CID 129305226) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid
PubChem CID129305226
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid
SMILESC[C@H](C(=O)O)C1=Cc2nc(-c3ccc(F)cc3)oc2CC1
InChIInChI=1S/C16H14FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyCNSMJHZLEMHJKP-VIFPVBQESA-N
XLogP3.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid (CID 129305226) is (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid is C[C@H](C(=O)O)C1=Cc2nc(-c3ccc(F)cc3)oc2CC1.
What is the InChIKey of (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid?
The InChIKey is CNSMJHZLEMHJKP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid?
(2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid has a molecular weight of 287.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluorophenyl)-6,7-dihydro-1,3-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 129305226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).