2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C17H27F3N2O5 — CID 123435311

IUPAC2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCCCCOC(=O)C1(C)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C17H27F3N2O5/c1-3-4-9-26-13(23)15(2)10-21(12-17(18,19)20)11-16(27-15)5-7-22(8-6-16)14(24)25/h3-12H2,1-2H3,(H,24,25)
InChIKeyBZNQXXYSEHXVSD-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.50
Rot. Bonds5

About 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 123435311) has the molecular formula C17H27F3N2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID123435311
Molecular FormulaC17H27F3N2O5
Molecular Weight396.41 g/mol
Exact Mass396.19
IUPAC Name2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCCCCOC(=O)C1(C)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C17H27F3N2O5/c1-3-4-9-26-13(23)15(2)10-21(12-17(18,19)20)11-16(27-15)5-7-22(8-6-16)14(24)25/h3-12H2,1-2H3,(H,24,25)
InChIKeyBZNQXXYSEHXVSD-UHFFFAOYSA-N
XLogP2.50
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid
CID 123373319
1-(4-ethyl-2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone
CID 88924194
3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
CID 174746287
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
butyl 3-methylazetidine-3-carboxylate
CID 174909685
2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 174605111
(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid
CID 151882935
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 123435311) is 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is CCCCOC(=O)C1(C)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1.
What is the InChIKey of 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is BZNQXXYSEHXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2O5/c1-3-4-9-26-13(23)15(2)10-21(12-17(18,19)20)11-16(27-15)5-7-22(8-6-16)14(24)25/h3-12H2,1-2H3,(H,24,25).
What are the key properties of 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 123435311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).