9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C12H19F2N2O2- — CID 151063049

IUPAC9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESO=C([O-])N1CCC2(CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C12H20F2N2O2/c13-10(14)9-15-5-1-12(2-6-15)3-7-16(8-4-12)11(17)18/h10H,1-9H2,(H,17,18)/p-1
InChIKeyMGONLELDGMGPKH-UHFFFAOYSA-M
MW261.29 g/mol
LogP0.77
Rot. Bonds2

About 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 151063049) has the molecular formula C12H19F2N2O2- and a molecular weight of 261.29 g/mol. Its IUPAC name is 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Name9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID151063049
Molecular FormulaC12H19F2N2O2-
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESO=C([O-])N1CCC2(CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C12H20F2N2O2/c13-10(14)9-15-5-1-12(2-6-15)3-7-16(8-4-12)11(17)18/h10H,1-9H2,(H,17,18)/p-1
InChIKeyMGONLELDGMGPKH-UHFFFAOYSA-M
XLogP0.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 151063049) is 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is O=C([O-])N1CCC2(CCN(CC(F)F)CC2)CC1.
What is the InChIKey of 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is MGONLELDGMGPKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20F2N2O2/c13-10(14)9-15-5-1-12(2-6-15)3-7-16(8-4-12)11(17)18/h10H,1-9H2,(H,17,18)/p-1.
What are the key properties of 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 261.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 151063049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).