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

C13H19F3N2O5 — CID 123373319

IUPAC2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid
SMILESCC1(C(=O)O)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C13H19F3N2O5/c1-11(9(19)20)6-17(8-13(14,15)16)7-12(23-11)2-4-18(5-3-12)10(21)22/h2-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyUTMQYHBFCKLYDC-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.24
Rot. Bonds2

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

2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid (PubChem CID 123373319) has the molecular formula C13H19F3N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid
PubChem CID123373319
Molecular FormulaC13H19F3N2O5
Molecular Weight340.30 g/mol
Exact Mass340.12
IUPAC Name2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid
SMILESCC1(C(=O)O)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C13H19F3N2O5/c1-11(9(19)20)6-17(8-13(14,15)16)7-12(23-11)2-4-18(5-3-12)10(21)22/h2-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyUTMQYHBFCKLYDC-UHFFFAOYSA-N
XLogP1.24
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid (CID 123373319) is 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid is CC1(C(=O)O)CN(CC(F)(F)F)CC2(CCN(C(=O)O)CC2)O1.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid?
The InChIKey is UTMQYHBFCKLYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O5/c1-11(9(19)20)6-17(8-13(14,15)16)7-12(23-11)2-4-18(5-3-12)10(21)22/h2-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid?
2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-2,9-dicarboxylic acid is sourced from PubChem (CID 123373319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).