3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C16H25F3N2O3 — CID 70729080

IUPAC3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCC(C)N1CC2(CCN(C(=O)CCC(F)(F)F)CC2)OC1=O
InChIInChI=1S/C16H25F3N2O3/c1-3-4-12(2)21-11-15(24-14(21)23)7-9-20(10-8-15)13(22)5-6-16(17,18)19/h12H,3-11H2,1-2H3
InChIKeyCQPFHVHLWUNOBC-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.33
Rot. Bonds5

About 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70729080) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70729080
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCC(C)N1CC2(CCN(C(=O)CCC(F)(F)F)CC2)OC1=O
InChIInChI=1S/C16H25F3N2O3/c1-3-4-12(2)21-11-15(24-14(21)23)7-9-20(10-8-15)13(22)5-6-16(17,18)19/h12H,3-11H2,1-2H3
InChIKeyCQPFHVHLWUNOBC-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70729080) is 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCC(C)N1CC2(CCN(C(=O)CCC(F)(F)F)CC2)OC1=O.
What is the InChIKey of 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CQPFHVHLWUNOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-3-4-12(2)21-11-15(24-14(21)23)7-9-20(10-8-15)13(22)5-6-16(17,18)19/h12H,3-11H2,1-2H3.
What are the key properties of 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 350.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70729080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).