tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate

C13H18ClN3O2S — CID 71301702

IUPACtert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2ccnc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2S/c1-13(2,3)19-12(18)17-7-5-9(8-17)20-10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1
InChIKeyXAWFEKNVMUPGIK-SECBINFHSA-N
MW315.83 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 71301702) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
PubChem CID71301702
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Nametert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2ccnc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2S/c1-13(2,3)19-12(18)17-7-5-9(8-17)20-10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1
InChIKeyXAWFEKNVMUPGIK-SECBINFHSA-N
XLogP3.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
CID 142471486
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate (CID 71301702) is tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Sc2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is XAWFEKNVMUPGIK-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-13(2,3)19-12(18)17-7-5-9(8-17)20-10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 315.83 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71301702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).