2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C14H20F3NO3 — CID 116572828

IUPAC2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CCOC2(CCOC2)C1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)13(2-4-18-8-13)11(19)10-1-5-21-12(7-10)3-6-20-9-12/h10,18H,1-9H2
InChIKeyXMVMUUDKIXRFJZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.68
Rot. Bonds2

About 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 116572828) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID116572828
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CCOC2(CCOC2)C1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)13(2-4-18-8-13)11(19)10-1-5-21-12(7-10)3-6-20-9-12/h10,18H,1-9H2
InChIKeyXMVMUUDKIXRFJZ-UHFFFAOYSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 116572828) is 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is O=C(C1CCOC2(CCOC2)C1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is XMVMUUDKIXRFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c15-14(16,17)13(2-4-18-8-13)11(19)10-1-5-21-12(7-10)3-6-20-9-12/h10,18H,1-9H2.
What are the key properties of 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 307.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 116572828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).