(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

C12H10FNO2 — CID 100989098

IUPAC(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12
InChIInChI=1S/C12H10FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,10-11H,5-6H2/t10-,11+/m1/s1
InChIKeyWGQNFBUNGKDKOZ-MNOVXSKESA-N
MW219.22 g/mol
LogP1.91
Rot. Bonds1

About (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 100989098) has the molecular formula C12H10FNO2 and a molecular weight of 219.22 g/mol. Its IUPAC name is (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID100989098
Molecular FormulaC12H10FNO2
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Name(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12
InChIInChI=1S/C12H10FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,10-11H,5-6H2/t10-,11+/m1/s1
InChIKeyWGQNFBUNGKDKOZ-MNOVXSKESA-N
XLogP1.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one
CID 12708131
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 42647391
3-(4-Fluorophenyl)-4,5-dihydro-5-isoxazoleacetamide
CID 42647405
4-[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]butanal
CID 18753377
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanal
CID 18753380
2-[(5R)-3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 67216522
2-[3-(2,4-Difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 67216523
3-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 89082324
Methyl 2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 89668104
2-[(5S)-3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 89668106
Methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 90074114
1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone
CID 141000614

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 100989098) is (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is O=C1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12.
What is the InChIKey of (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is WGQNFBUNGKDKOZ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H10FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,10-11H,5-6H2/t10-,11+/m1/s1.
What are the key properties of (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 219.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 100989098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).