4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C15H22F2N4O3 — CID 151041812

IUPAC4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C15H22F2N4O3/c1-19-11(2-5-18-19)12-8-20(9-13(16)17)10-15(24-12)3-6-21(7-4-15)14(22)23/h2,5,12-13H,3-4,6-10H2,1H3,(H,22,23)
InChIKeyMCGAHWONCDSSQL-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.57
Rot. Bonds3

About 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 151041812) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID151041812
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Name4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)O)CC2)O1
InChIInChI=1S/C15H22F2N4O3/c1-19-11(2-5-18-19)12-8-20(9-13(16)17)10-15(24-12)3-6-21(7-4-15)14(22)23/h2,5,12-13H,3-4,6-10H2,1H3,(H,22,23)
InChIKeyMCGAHWONCDSSQL-UHFFFAOYSA-N
XLogP1.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 151041812) is 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is Cn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)O)CC2)O1.
What is the InChIKey of 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is MCGAHWONCDSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-19-11(2-5-18-19)12-8-20(9-13(16)17)10-15(24-12)3-6-21(7-4-15)14(22)23/h2,5,12-13H,3-4,6-10H2,1H3,(H,22,23).
What are the key properties of 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 151041812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).