(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol

C12H13BrFNO2 — CID 122549659

IUPAC(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol
SMILESOC1C[C@H]2CON[C@@]2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C12H13BrFNO2/c13-8-1-2-11(14)10(4-8)12-5-9(16)3-7(12)6-17-15-12/h1-2,4,7,9,15-16H,3,5-6H2/t7-,9?,12-/m0/s1
InChIKeyBIIJXUOWMFJYGW-HSIUBREASA-N
MW302.14 g/mol
LogP2.09
Rot. Bonds1

About (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol

(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol (PubChem CID 122549659) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol
PubChem CID122549659
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol
SMILESOC1C[C@H]2CON[C@@]2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C12H13BrFNO2/c13-8-1-2-11(14)10(4-8)12-5-9(16)3-7(12)6-17-15-12/h1-2,4,7,9,15-16H,3,5-6H2/t7-,9?,12-/m0/s1
InChIKeyBIIJXUOWMFJYGW-HSIUBREASA-N
XLogP2.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
CID 86762752
(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 118281847
(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
CID 121372361
(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70258489
(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70260121
(1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 150644422
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
CID 86721296
(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide
CID 160657936
3-(5-bromo-2-fluorophenyl)pyrrolidin-3-ol
CID 79743506
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol?
The IUPAC name of (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol (CID 122549659) is (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol.
What is the SMILES notation for (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol?
The canonical SMILES for (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol is OC1C[C@H]2CON[C@@]2(c2cc(Br)ccc2F)C1.
What is the InChIKey of (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol?
The InChIKey is BIIJXUOWMFJYGW-HSIUBREASA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-8-1-2-11(14)10(4-8)12-5-9(16)3-7(12)6-17-15-12/h1-2,4,7,9,15-16H,3,5-6H2/t7-,9?,12-/m0/s1.
What are the key properties of (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol?
(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol has a molecular weight of 302.14 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol is sourced from PubChem (CID 122549659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).