(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one

C12H16F3NO2 — CID 138969856

IUPAC(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESO=C1CC[C@]2(C(F)(F)F)OCC3(CCCCC3)N12
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11-7-4-9(17)16(11)10(8-18-11)5-2-1-3-6-10/h1-8H2/t11-/m1/s1
InChIKeyIHMGLDDNVZJCGL-LLVKDONJSA-N
MW263.26 g/mol
LogP2.60
Rot. Bonds

About (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one

(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (PubChem CID 138969856) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
PubChem CID138969856
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESO=C1CC[C@]2(C(F)(F)F)OCC3(CCCCC3)N12
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11-7-4-9(17)16(11)10(8-18-11)5-2-1-3-6-10/h1-8H2/t11-/m1/s1
InChIKeyIHMGLDDNVZJCGL-LLVKDONJSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7aS)-7a-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969721
(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969722
(7aR)-7a-cyclohexylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969724
(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969861
CID 138970170
CID 138970170
(7aR)-7a-(cyclopropylmethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970370
(6R,7aS)-7a-ethyl-6-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970521
(7aS)-7a-ethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970522

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The IUPAC name of (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (CID 138969856) is (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The canonical SMILES for (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is O=C1CC[C@]2(C(F)(F)F)OCC3(CCCCC3)N12.
What is the InChIKey of (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The InChIKey is IHMGLDDNVZJCGL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)11-7-4-9(17)16(11)10(8-18-11)5-2-1-3-6-10/h1-8H2/t11-/m1/s1.
What are the key properties of (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one has a molecular weight of 263.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 138969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).