(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid

C15H17FO3 — CID 122703500

IUPAC(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(C2=CCCCC2)c(F)c1
InChIInChI=1S/C15H17FO3/c16-13-8-10(9-14(17)15(18)19)6-7-12(13)11-4-2-1-3-5-11/h4,6-8,14,17H,1-3,5,9H2,(H,18,19)/t14-/m0/s1
InChIKeyVXTBOLJHIXCLSX-AWEZNQCLSA-N
MW264.30 g/mol
LogP2.77
Rot. Bonds4

About (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid

(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid (PubChem CID 122703500) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid
PubChem CID122703500
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(C2=CCCCC2)c(F)c1
InChIInChI=1S/C15H17FO3/c16-13-8-10(9-14(17)15(18)19)6-7-12(13)11-4-2-1-3-5-11/h4,6-8,14,17H,1-3,5,9H2,(H,18,19)/t14-/m0/s1
InChIKeyVXTBOLJHIXCLSX-AWEZNQCLSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid (CID 122703500) is (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid is O=C(O)[C@@H](O)Cc1ccc(C2=CCCCC2)c(F)c1.
What is the InChIKey of (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid?
The InChIKey is VXTBOLJHIXCLSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17FO3/c16-13-8-10(9-14(17)15(18)19)6-7-12(13)11-4-2-1-3-5-11/h4,6-8,14,17H,1-3,5,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid?
(2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(cyclohexen-1-yl)-3-fluorophenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 122703500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).