2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid

C17H21FO3 — CID 71129791

IUPAC2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid
SMILESC[C@@H](O)CC1C2CCC2[C@]1(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO3/c1-10(19)8-15-13-6-7-14(13)17(15,9-16(20)21)11-2-4-12(18)5-3-11/h2-5,10,13-15,19H,6-9H2,1H3,(H,20,21)/t10-,13?,14?,15?,17+/m1/s1
InChIKeyKBLZUHNFMZCMIN-HSOOUZGMSA-N
MW292.35 g/mol
LogP2.97
Rot. Bonds5

About 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid

2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid (PubChem CID 71129791) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid
PubChem CID71129791
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid
SMILESC[C@@H](O)CC1C2CCC2[C@]1(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO3/c1-10(19)8-15-13-6-7-14(13)17(15,9-16(20)21)11-2-4-12(18)5-3-11/h2-5,10,13-15,19H,6-9H2,1H3,(H,20,21)/t10-,13?,14?,15?,17+/m1/s1
InChIKeyKBLZUHNFMZCMIN-HSOOUZGMSA-N
XLogP2.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid?
The IUPAC name of 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid (CID 71129791) is 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid?
The canonical SMILES for 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid is C[C@@H](O)CC1C2CCC2[C@]1(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid?
The InChIKey is KBLZUHNFMZCMIN-HSOOUZGMSA-N. The full InChI is InChI=1S/C17H21FO3/c1-10(19)8-15-13-6-7-14(13)17(15,9-16(20)21)11-2-4-12(18)5-3-11/h2-5,10,13-15,19H,6-9H2,1H3,(H,20,21)/t10-,13?,14?,15?,17+/m1/s1.
What are the key properties of 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid?
2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-fluorophenyl)-3-[(2R)-2-hydroxypropyl]-2-bicyclo[2.2.0]hexanyl]acetic acid is sourced from PubChem (CID 71129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).