10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 155868043

IUPAC10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(COCCN(Cc3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-15(2)20-13-18(10-17(20)21)12-19(8-9-22-14-18)11-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7)
InChIKeySPFSTXLWMBFPHL-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.78
Rot. Bonds3

About 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155868043) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155868043
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(COCCN(Cc3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-15(2)20-13-18(10-17(20)21)12-19(8-9-22-14-18)11-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7)
InChIKeySPFSTXLWMBFPHL-UHFFFAOYSA-N
XLogP2.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155868043) is 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(C)N1CC2(COCCN(Cc3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is SPFSTXLWMBFPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-15(2)20-13-18(10-17(20)21)12-19(8-9-22-14-18)11-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7).
What are the key properties of 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).