tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate

C15H19BrClF2N3O2 — CID 148911666

IUPACtert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2nc(Cl)ncc2Br)CC(F)(F)C1
InChIInChI=1S/C15H19BrClF2N3O2/c1-14(2,3)24-11(23)4-9-5-15(18,19)8-22(7-9)12-10(16)6-20-13(17)21-12/h6,9H,4-5,7-8H2,1-3H3
InChIKeyPITFNWYQIQJFQB-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate

tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 148911666) has the molecular formula C15H19BrClF2N3O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate
PubChem CID148911666
Molecular FormulaC15H19BrClF2N3O2
Molecular Weight426.69 g/mol
Exact Mass425.03
IUPAC Nametert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2nc(Cl)ncc2Br)CC(F)(F)C1
InChIInChI=1S/C15H19BrClF2N3O2/c1-14(2,3)24-11(23)4-9-5-15(18,19)8-22(7-9)12-10(16)6-20-13(17)21-12/h6,9H,4-5,7-8H2,1-3H3
InChIKeyPITFNWYQIQJFQB-UHFFFAOYSA-N
XLogP4.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155683213
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155454969
tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 116687242
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
CID 158978269
5-bromo-2-chloro-4-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 103536606
1-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836946
tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 171413218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate (CID 148911666) is tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CN(c2nc(Cl)ncc2Br)CC(F)(F)C1.
What is the InChIKey of tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is PITFNWYQIQJFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClF2N3O2/c1-14(2,3)24-11(23)4-9-5-15(18,19)8-22(7-9)12-10(16)6-20-13(17)21-12/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate?
tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 426.69 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 148911666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).