1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one

C19H22F3NO3 — CID 67316551

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(F)cc(F)cc2F)CCN1C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H22F3NO3/c20-13-10-16(21)15(17(22)11-13)9-12-3-6-23(18(12)24)14-1-4-19(5-2-14)25-7-8-26-19/h10-12,14H,1-9H2
InChIKeyCVVDRCJEVAKEJC-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.18
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 67316551) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one
PubChem CID67316551
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(F)cc(F)cc2F)CCN1C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H22F3NO3/c20-13-10-16(21)15(17(22)11-13)9-12-3-6-23(18(12)24)14-1-4-19(5-2-14)25-7-8-26-19/h10-12,14H,1-9H2
InChIKeyCVVDRCJEVAKEJC-UHFFFAOYSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one (CID 67316551) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one is O=C1C(Cc2c(F)cc(F)cc2F)CCN1C1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is CVVDRCJEVAKEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c20-13-10-16(21)15(17(22)11-13)9-12-3-6-23(18(12)24)14-1-4-19(5-2-14)25-7-8-26-19/h10-12,14H,1-9H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 369.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).