(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid

C13H13FO3 — CID 66973939

IUPAC(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid
SMILESC[C@]1(O)CCC(C(=O)O)=C1c1ccc(F)cc1
InChIInChI=1S/C13H13FO3/c1-13(17)7-6-10(12(15)16)11(13)8-2-4-9(14)5-3-8/h2-5,17H,6-7H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyYMHKMQRYEPFVMX-ZDUSSCGKSA-N
MW236.24 g/mol
LogP2.21
Rot. Bonds2

About (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid

(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid (PubChem CID 66973939) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid
PubChem CID66973939
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid
SMILESC[C@]1(O)CCC(C(=O)O)=C1c1ccc(F)cc1
InChIInChI=1S/C13H13FO3/c1-13(17)7-6-10(12(15)16)11(13)8-2-4-9(14)5-3-8/h2-5,17H,6-7H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyYMHKMQRYEPFVMX-ZDUSSCGKSA-N
XLogP2.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid?
The IUPAC name of (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid (CID 66973939) is (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid?
The canonical SMILES for (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid is C[C@]1(O)CCC(C(=O)O)=C1c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid?
The InChIKey is YMHKMQRYEPFVMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13FO3/c1-13(17)7-6-10(12(15)16)11(13)8-2-4-9(14)5-3-8/h2-5,17H,6-7H2,1H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid?
(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid has a molecular weight of 236.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid is sourced from PubChem (CID 66973939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).