tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate

C13H23NO2S2 — CID 134859329

IUPACtert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1SCCCS1
InChIInChI=1S/C13H23NO2S2/c1-13(2,3)16-12(15)14-7-4-6-10(14)11-17-8-5-9-18-11/h10-11H,4-9H2,1-3H3
InChIKeyPVUGOMIBDYSZLN-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate (PubChem CID 134859329) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
PubChem CID134859329
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Nametert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1SCCCS1
InChIInChI=1S/C13H23NO2S2/c1-13(2,3)16-12(15)14-7-4-6-10(14)11-17-8-5-9-18-11/h10-11H,4-9H2,1-3H3
InChIKeyPVUGOMIBDYSZLN-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyloxycarbonyl-(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57019942
tert-butyl (2S)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927723
tert-butyl (2R)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927793
tert-butyl (2S)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927829
tert-butyl (2R)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117928072
Tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 123417620
Tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 123436081
tert-Butyl 2-[(acetylsulfanyl)methyl]-1-pyrrolidinecarboxylate
CID 550866
CID 134839275
CID 134839275
Tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate
CID 134839276
Tert-butyl 2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 21714907
2-Trifluoromethylsulfanylmethylpyrrolidine-1-carboxylicacid tert-butyl ester
CID 75406438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate (CID 134859329) is tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1SCCCS1.
What is the InChIKey of tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is PVUGOMIBDYSZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S2/c1-13(2,3)16-12(15)14-7-4-6-10(14)11-17-8-5-9-18-11/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 289.47 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134859329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).