2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid

C21H27F3N2O6 — CID 166240208

IUPAC2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H26N2O4.C2HF3O2/c22-17(12-25-13-18(23)24)21-10-8-19(15-21)7-4-9-20(14-19)11-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6H,4,7-15H2,(H,23,24);(H,6,7)
InChIKeyRBDBCQFCRPMIQR-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.24
Rot. Bonds6

About 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 166240208) has the molecular formula C21H27F3N2O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID166240208
Molecular FormulaC21H27F3N2O6
Molecular Weight460.45 g/mol
Exact Mass460.18
IUPAC Name2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H26N2O4.C2HF3O2/c22-17(12-25-13-18(23)24)21-10-8-19(15-21)7-4-9-20(14-19)11-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6H,4,7-15H2,(H,23,24);(H,6,7)
InChIKeyRBDBCQFCRPMIQR-UHFFFAOYSA-N
XLogP2.24
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
phenyl (5S)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232751
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
5-(9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl)pyridine-3-carboxylic acid
CID 166254868
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 166206668
1-[(5S)-9-[(3-ethenylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 95211406
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
CID 119073733

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 166240208) is 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RBDBCQFCRPMIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C2HF3O2/c22-17(12-25-13-18(23)24)21-10-8-19(15-21)7-4-9-20(14-19)11-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6H,4,7-15H2,(H,23,24);(H,6,7).
What are the key properties of 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166240208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).