tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate

C13H18ClN3O3S — CID 97170968

IUPACtert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O3S/c1-13(2,3)20-12(18)17-7-5-9(8-17)21(19)10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-,21+/m0/s1
InChIKeyOMQCUKFGTLTQPM-JLTPVHFHSA-N
MW331.83 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate (PubChem CID 97170968) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
PubChem CID97170968
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Nametert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O3S/c1-13(2,3)20-12(18)17-7-5-9(8-17)21(19)10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-,21+/m0/s1
InChIKeyOMQCUKFGTLTQPM-JLTPVHFHSA-N
XLogP2.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170956
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
CID 97170970
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629390
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate (CID 97170968) is tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is OMQCUKFGTLTQPM-JLTPVHFHSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-13(2,3)20-12(18)17-7-5-9(8-17)21(19)10-4-6-15-11(14)16-10/h4,6,9H,5,7-8H2,1-3H3/t9-,21+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 331.83 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97170968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).