3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C20H29F2N3O4S — CID 67291897

IUPAC3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CC3(CCN(C(=O)O)CC3)OC(F)(F)C2C(C)(C)C)cs1
InChIInChI=1S/C20H29F2N3O4S/c1-12(2)14-23-13(10-30-14)15(26)25-11-19(6-8-24(9-7-19)17(27)28)29-20(21,22)16(25)18(3,4)5/h10,12,16H,6-9,11H2,1-5H3,(H,27,28)
InChIKeyJCKYTODESWTEDI-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.26
Rot. Bonds2

About 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 67291897) has the molecular formula C20H29F2N3O4S and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID67291897
Molecular FormulaC20H29F2N3O4S
Molecular Weight445.53 g/mol
Exact Mass445.18
IUPAC Name3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CC3(CCN(C(=O)O)CC3)OC(F)(F)C2C(C)(C)C)cs1
InChIInChI=1S/C20H29F2N3O4S/c1-12(2)14-23-13(10-30-14)15(26)25-11-19(6-8-24(9-7-19)17(27)28)29-20(21,22)16(25)18(3,4)5/h10,12,16H,6-9,11H2,1-5H3,(H,27,28)
InChIKeyJCKYTODESWTEDI-UHFFFAOYSA-N
XLogP4.26
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 67291897) is 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is CC(C)c1nc(C(=O)N2CC3(CCN(C(=O)O)CC3)OC(F)(F)C2C(C)(C)C)cs1.
What is the InChIKey of 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is JCKYTODESWTEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O4S/c1-12(2)14-23-13(10-30-14)15(26)25-11-19(6-8-24(9-7-19)17(27)28)29-20(21,22)16(25)18(3,4)5/h10,12,16H,6-9,11H2,1-5H3,(H,27,28).
What are the key properties of 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 67291897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).