methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C25H33F3N2O6 — CID 155867082

IUPACmethyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1CC1CC2(CCN(C(=O)c3cccc(C)c3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O4.C2HF3O2/c1-17-5-3-6-18(13-17)21(26)24-11-8-23(9-12-24)14-19(29-16-23)15-25-10-4-7-20(25)22(27)28-2;3-2(4,5)1(6)7/h3,5-6,13,19-20H,4,7-12,14-16H2,1-2H3;(H,6,7)
InChIKeyHISAQISZKLQROR-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.28
Rot. Bonds4

About methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155867082) has the molecular formula C25H33F3N2O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155867082
Molecular FormulaC25H33F3N2O6
Molecular Weight514.54 g/mol
Exact Mass514.23
IUPAC Namemethyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1CC1CC2(CCN(C(=O)c3cccc(C)c3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O4.C2HF3O2/c1-17-5-3-6-18(13-17)21(26)24-11-8-23(9-12-24)14-19(29-16-23)15-25-10-4-7-20(25)22(27)28-2;3-2(4,5)1(6)7/h3,5-6,13,19-20H,4,7-12,14-16H2,1-2H3;(H,6,7)
InChIKeyHISAQISZKLQROR-UHFFFAOYSA-N
XLogP3.28
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155868036
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155867965
(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131679456
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868172
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852981
methyl 4-(3-methylbenzoyl)morpholine-2-carboxylate
CID 78926771
(3-methylphenyl)-[(4R)-1-[[(2R)-oxolan-2-yl]methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone
CID 124819663
1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
CID 131678605

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 155867082) is methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CCCN1CC1CC2(CCN(C(=O)c3cccc(C)c3)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HISAQISZKLQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.C2HF3O2/c1-17-5-3-6-18(13-17)21(26)24-11-8-23(9-12-24)14-19(29-16-23)15-25-10-4-7-20(25)22(27)28-2;3-2(4,5)1(6)7/h3,5-6,13,19-20H,4,7-12,14-16H2,1-2H3;(H,6,7).
What are the key properties of methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 514.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).