tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate

C17H23ClF2N4O2 — CID 166713384

IUPACtert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1nc(Cl)cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3(F)F)C2)n1
InChIInChI=1S/C17H23ClF2N4O2/c1-11-21-12(18)7-13(22-11)24-8-16(9-24)5-6-23(10-17(16,19)20)14(25)26-15(2,3)4/h7H,5-6,8-10H2,1-4H3
InChIKeyYOYZPFQUSDXHCR-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 166713384) has the molecular formula C17H23ClF2N4O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID166713384
Molecular FormulaC17H23ClF2N4O2
Molecular Weight388.85 g/mol
Exact Mass388.15
IUPAC Nametert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1nc(Cl)cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3(F)F)C2)n1
InChIInChI=1S/C17H23ClF2N4O2/c1-11-21-12(18)7-13(22-11)24-8-16(9-24)5-6-23(10-17(16,19)20)14(25)26-15(2,3)4/h7H,5-6,8-10H2,1-4H3
InChIKeyYOYZPFQUSDXHCR-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
CID 178042373
methyl 1-(6-chloro-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362813
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
CID 159529353
CID 159529353
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 166713384) is tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1nc(Cl)cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3(F)F)C2)n1.
What is the InChIKey of tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YOYZPFQUSDXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4O2/c1-11-21-12(18)7-13(22-11)24-8-16(9-24)5-6-23(10-17(16,19)20)14(25)26-15(2,3)4/h7H,5-6,8-10H2,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166713384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).