benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium

C19H27F3N2O2Y-2 — CID 158479677

IUPACbenzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium
SMILESCC.CC(OC(=O)N1CCC2(CC1)C[N-]C2)C(F)(F)F.[Y].[c-]1ccccc1
InChIInChI=1S/C11H16F3N2O2.C6H5.C2H6.Y/c1-8(11(12,13)14)18-9(17)16-4-2-10(3-5-16)6-15-7-10;1-2-4-6-5-3-1;1-2;/h8H,2-7H2,1H3;1-5H;1-2H3;/q2*-1;;
InChIKeyYAKBOODMLGWDNH-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.05
Rot. Bonds1

About benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium

benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium (PubChem CID 158479677) has the molecular formula C19H27F3N2O2Y-2 and a molecular weight of 461.34 g/mol. Its IUPAC name is benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium.

Molecular Properties

Compound Namebenzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium
PubChem CID158479677
Molecular FormulaC19H27F3N2O2Y-2
Molecular Weight461.34 g/mol
Exact Mass461.11
IUPAC Namebenzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium
SMILESCC.CC(OC(=O)N1CCC2(CC1)C[N-]C2)C(F)(F)F.[Y].[c-]1ccccc1
InChIInChI=1S/C11H16F3N2O2.C6H5.C2H6.Y/c1-8(11(12,13)14)18-9(17)16-4-2-10(3-5-16)6-15-7-10;1-2-4-6-5-3-1;1-2;/h8H,2-7H2,1H3;1-5H;1-2H3;/q2*-1;;
InChIKeyYAKBOODMLGWDNH-UHFFFAOYSA-N
XLogP5.05
TPSA43.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390
1-(3,3-dimethylbutan-2-yloxycarbonyl)-4-methylpiperidine-4-carboxylic acid
CID 151047348
1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 160895754
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157271213
1,1,1-trifluoropropan-2-yl 4-methyl-4-[methyl-(1-pyrazin-2-ylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 159424518
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126502913
1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551341
4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
CID 157478503
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium?
The IUPAC name of benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium (CID 158479677) is benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium.
What is the SMILES notation for benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium?
The canonical SMILES for benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium is CC.CC(OC(=O)N1CCC2(CC1)C[N-]C2)C(F)(F)F.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium?
The InChIKey is YAKBOODMLGWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N2O2.C6H5.C2H6.Y/c1-8(11(12,13)14)18-9(17)16-4-2-10(3-5-16)6-15-7-10;1-2-4-6-5-3-1;1-2;/h8H,2-7H2,1H3;1-5H;1-2H3;/q2*-1;;.
What are the key properties of benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium?
benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium has a molecular weight of 461.34 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium is sourced from PubChem (CID 158479677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).