[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

C23H31F3N2O5 — CID 118742877

IUPAC[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)C4CCOC4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-2-4-18(5-3-17)14-22-11-13-26-21(16-22)7-9-23(10-8-21)20(24)19-6-12-25-15-19;3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;(H,6,7)
InChIKeyWZONYVRIUAHWNY-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.86
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742877) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742877
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)C4CCOC4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-2-4-18(5-3-17)14-22-11-13-26-21(16-22)7-9-23(10-8-21)20(24)19-6-12-25-15-19;3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;(H,6,7)
InChIKeyWZONYVRIUAHWNY-UHFFFAOYSA-N
XLogP2.86
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742877) is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;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]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(CCN(C(=O)C4CCOC4)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]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WZONYVRIUAHWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c1-17-2-4-18(5-3-17)14-22-11-13-26-21(16-22)7-9-23(10-8-21)20(24)19-6-12-25-15-19;3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;(H,6,7).
What are the key properties of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.50 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).