2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C19H25F3N2O4 — CID 155868184

IUPAC2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCOCC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-14-5-3-4-6-15(14)10-19-7-8-21-13-17(12-19)9-16(20)18(2)11-17;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7)
InChIKeyHHKKGFIUJCEBCX-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.31
Rot. Bonds2

About 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155868184) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155868184
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCOCC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-14-5-3-4-6-15(14)10-19-7-8-21-13-17(12-19)9-16(20)18(2)11-17;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7)
InChIKeyHHKKGFIUJCEBCX-UHFFFAOYSA-N
XLogP2.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-[(2-methylphenyl)methyl]-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678761
2-methyl-10-[(4-methylsulfonylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679057
2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868091
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826351
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825045
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155836405
2-methyl-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70755266

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155868184) is 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1CCOCC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HHKKGFIUJCEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-14-5-3-4-6-15(14)10-19-7-8-21-13-17(12-19)9-16(20)18(2)11-17;3-2(4,5)1(6)7/h3-6H,7-13H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).