tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate

C14H20N2O3S — CID 97170970

IUPACtert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccncc2)C1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-6-12(10-16)20(18)11-4-7-15-8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3/t12-,20-/m0/s1
InChIKeyWUPBXAGICJKODN-YUNKPMOVSA-N
MW296.39 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate (PubChem CID 97170970) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
PubChem CID97170970
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccncc2)C1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-6-12(10-16)20(18)11-4-7-15-8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3/t12-,20-/m0/s1
InChIKeyWUPBXAGICJKODN-YUNKPMOVSA-N
XLogP2.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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 (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
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-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629390
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate (CID 97170970) is tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2ccncc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is WUPBXAGICJKODN-YUNKPMOVSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-9-6-12(10-16)20(18)11-4-7-15-8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3/t12-,20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97170970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).