2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 155867796

IUPAC2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(COCCN(C(C)c3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-16(17-6-4-3-5-7-17)20-9-11-24-15-19(13-20)12-18(22)21(14-19)8-10-23-2;3-2(4,5)1(6)7/h3-7,16H,8-15H2,1-2H3;(H,6,7)
InChIKeyCUBHOMDXAZAXIR-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.58
Rot. Bonds5

About 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155867796) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155867796
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(COCCN(C(C)c3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-16(17-6-4-3-5-7-17)20-9-11-24-15-19(13-20)12-18(22)21(14-19)8-10-23-2;3-2(4,5)1(6)7/h3-7,16H,8-15H2,1-2H3;(H,6,7)
InChIKeyCUBHOMDXAZAXIR-UHFFFAOYSA-N
XLogP2.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155867796) is 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is COCCN1CC2(COCCN(C(C)c3ccccc3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CUBHOMDXAZAXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-16(17-6-4-3-5-7-17)20-9-11-24-15-19(13-20)12-18(22)21(14-19)8-10-23-2;3-2(4,5)1(6)7/h3-7,16H,8-15H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).