[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C23H32F3N3O4 — CID 118742853

IUPAC[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)N4CCCC4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-18-4-6-19(7-5-18)16-22-14-15-26-21(17-22)8-12-24(13-9-21)20(25)23-10-2-3-11-23;3-2(4,5)1(6)7/h4-7H,2-3,8-17H2,1H3;(H,6,7)
InChIKeyAPKCOFLNXCJMNU-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.51
Rot. Bonds2

About [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742853) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742853
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)N4CCCC4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-18-4-6-19(7-5-18)16-22-14-15-26-21(17-22)8-12-24(13-9-21)20(25)23-10-2-3-11-23;3-2(4,5)1(6)7/h4-7H,2-3,8-17H2,1H3;(H,6,7)
InChIKeyAPKCOFLNXCJMNU-UHFFFAOYSA-N
XLogP3.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
pyrrolidin-1-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450814
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696831
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one
CID 126560573
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 135238518
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742853) is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(CCN(C(=O)N4CCCC4)CC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is APKCOFLNXCJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.C2HF3O2/c1-18-4-6-19(7-5-18)16-22-14-15-26-21(17-22)8-12-24(13-9-21)20(25)23-10-2-3-11-23;3-2(4,5)1(6)7/h4-7H,2-3,8-17H2,1H3;(H,6,7).
What are the key properties of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).