tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate

C22H32N4O3S — CID 98730606

IUPACtert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1csc2nc(CN3CCCC[C@H]3[C@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12
InChIInChI=1S/C22H32N4O3S/c1-15-14-30-20-23-16(12-19(27)26(15)20)13-24-10-6-5-8-17(24)18-9-7-11-25(18)21(28)29-22(2,3)4/h12,14,17-18H,5-11,13H2,1-4H3/t17-,18+/m0/s1
InChIKeyFTFLKOBZRCPQIJ-ZWKOTPCHSA-N
MW432.59 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 98730606) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID98730606
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nametert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1csc2nc(CN3CCCC[C@H]3[C@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12
InChIInChI=1S/C22H32N4O3S/c1-15-14-30-20-23-16(12-19(27)26(15)20)13-24-10-6-5-8-17(24)18-9-7-11-25(18)21(28)29-22(2,3)4/h12,14,17-18H,5-11,13H2,1-4H3/t17-,18+/m0/s1
InChIKeyFTFLKOBZRCPQIJ-ZWKOTPCHSA-N
XLogP3.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95592870
7-[(3-hydroxypiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47103117
7-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60638725
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
7-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17396980
7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47056139
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile
CID 79086339
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 22110921
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 51074744
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate (CID 98730606) is tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate is Cc1csc2nc(CN3CCCC[C@H]3[C@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12.
What is the InChIKey of tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FTFLKOBZRCPQIJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-15-14-30-20-23-16(12-19(27)26(15)20)13-24-10-6-5-8-17(24)18-9-7-11-25(18)21(28)29-22(2,3)4/h12,14,17-18H,5-11,13H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 98730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).