[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C23H33F3N2O4 — CID 118743268

IUPAC[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(=O)c3ccccc3C)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.C2HF3O2/c1-16(2)23-15-21(13-18(23)14-25-4)9-11-22(12-10-21)20(24)19-8-6-5-7-17(19)3;3-2(4,5)1(6)7/h5-8,16,18H,9-15H2,1-4H3;(H,6,7)
InChIKeyZWQYEBQVSJBVBZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.98
Rot. Bonds4

About [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743268) has the molecular formula C23H33F3N2O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743268
Molecular FormulaC23H33F3N2O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(=O)c3ccccc3C)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.C2HF3O2/c1-16(2)23-15-21(13-18(23)14-25-4)9-11-22(12-10-21)20(24)19-8-6-5-7-17(19)3;3-2(4,5)1(6)7/h5-8,16,18H,9-15H2,1-4H3;(H,6,7)
InChIKeyZWQYEBQVSJBVBZ-UHFFFAOYSA-N
XLogP3.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
Ethyl 1-(5-fluoro-2-methylbenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49791383
{4-(1-Pyrrolidinylmethyl)-1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}methanol formate
CID 91797742
[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 118743269
l-Proline, N-(2-trifluoromethylbenzoyl)-, methyl ester
CID 531477
L-Proline, N-(2,4-difluorobenzoyl)-, hexyl ester
CID 91717535
L-Proline, N-(2,4-difluorobenzoyl)-, octyl ester
CID 91717537
Sarcosine, N-(2-trifluoromethylbenzoyl)-, undecyl ester
CID 91726442
Sarcosine, N-(2-trifluoromethylbenzoyl)-, dodecyl ester
CID 91726443
Sarcosine, N-(2-trifluoromethylbenzoyl)-, tetradecyl ester
CID 91726444
Sarcosine, N-(2-trifluoromethylbenzoyl)-, pentadecyl ester
CID 91726445
L-Proline, N-(2-trifluoromethylbenzoyl)-, ethyl ester
CID 91726479

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 118743268) is [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(=O)c3ccccc3C)CC2)CN1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZWQYEBQVSJBVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.C2HF3O2/c1-16(2)23-15-21(13-18(23)14-25-4)9-11-22(12-10-21)20(24)19-8-6-5-7-17(19)3;3-2(4,5)1(6)7/h5-8,16,18H,9-15H2,1-4H3;(H,6,7).
What are the key properties of [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).