tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate

C19H30N2O2S2 — CID 59541639

IUPACtert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SCc2ncccc2SC(C)(C)C)C1
InChIInChI=1S/C19H30N2O2S2/c1-18(2,3)23-17(22)21-11-9-14(12-21)24-13-15-16(8-7-10-20-15)25-19(4,5)6/h7-8,10,14H,9,11-13H2,1-6H3
InChIKeyCHSAGKFQTHNXTK-UHFFFAOYSA-N
MW382.60 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 59541639) has the molecular formula C19H30N2O2S2 and a molecular weight of 382.60 g/mol. Its IUPAC name is tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID59541639
Molecular FormulaC19H30N2O2S2
Molecular Weight382.60 g/mol
Exact Mass382.17
IUPAC Nametert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SCc2ncccc2SC(C)(C)C)C1
InChIInChI=1S/C19H30N2O2S2/c1-18(2,3)23-17(22)21-11-9-14(12-21)24-13-15-16(8-7-10-20-15)25-19(4,5)6/h7-8,10,14H,9,11-13H2,1-6H3
InChIKeyCHSAGKFQTHNXTK-UHFFFAOYSA-N
XLogP5.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 59541639) is tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SCc2ncccc2SC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is CHSAGKFQTHNXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S2/c1-18(2,3)23-17(22)21-11-9-14(12-21)24-13-15-16(8-7-10-20-15)25-19(4,5)6/h7-8,10,14H,9,11-13H2,1-6H3.
What are the key properties of tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 382.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-tert-butylsulfanyl-2-pyridinyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59541639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).