8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6 — CID 155839229

IUPAC8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(N1CCCC1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-14-17(15(2)23-19-14)12-20-9-5-18(6-10-20)11-16(13-22-18)21-7-3-4-8-21;2*3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;2*(H,6,7)
InChIKeyDKCKVAIYYFHVFQ-UHFFFAOYSA-N
MW547.49 g/mol
LogP3.78
Rot. Bonds3

About 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839229) has the molecular formula C22H31F6N3O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839229
Molecular FormulaC22H31F6N3O6
Molecular Weight547.49 g/mol
Exact Mass547.21
IUPAC Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(N1CCCC1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-14-17(15(2)23-19-14)12-20-9-5-18(6-10-20)11-16(13-22-18)21-7-3-4-8-21;2*3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;2*(H,6,7)
InChIKeyDKCKVAIYYFHVFQ-UHFFFAOYSA-N
XLogP3.78
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155839229) is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC2(CC1)CC(N1CCCC1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DKCKVAIYYFHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C2HF3O2/c1-14-17(15(2)23-19-14)12-20-9-5-18(6-10-20)11-16(13-22-18)21-7-3-4-8-21;2*3-2(4,5)1(6)7/h16H,3-13H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).