tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate

C14H19BrN2O2S — CID 90314813

IUPACtert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,3)19-13(18)17-8-6-10(9-17)20-12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyOHBWLLDGAIZOCJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 90314813) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
PubChem CID90314813
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,3)19-13(18)17-8-6-10(9-17)20-12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyOHBWLLDGAIZOCJ-UHFFFAOYSA-N
XLogP3.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
CID 90319849
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
CID 142471486
tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 59541639
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate (CID 90314813) is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ncccc2Br)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is OHBWLLDGAIZOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-14(2,3)19-13(18)17-8-6-10(9-17)20-12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 359.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90314813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).