2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 118743993

IUPAC2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)21-19(23)12-18-13-20(24-15-18)8-10-22(11-9-20)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyAWWIZRWJHKGKKF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.61
Rot. Bonds5

About 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118743993) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118743993
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)21-19(23)12-18-13-20(24-15-18)8-10-22(11-9-20)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyAWWIZRWJHKGKKF-UHFFFAOYSA-N
XLogP3.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 118743993) is 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWWIZRWJHKGKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)21-19(23)12-18-13-20(24-15-18)8-10-22(11-9-20)14-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).