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

C12H21NO2S2 — CID 134839276

IUPACtert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1SCCS1
InChIInChI=1S/C12H21NO2S2/c1-12(2,3)15-11(14)13-6-4-5-9(13)10-16-7-8-17-10/h9-10H,4-8H2,1-3H3
InChIKeyDORNXXVMLCUEAD-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.19
Rot. Bonds1

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

tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 134839276) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate
PubChem CID134839276
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Nametert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1SCCS1
InChIInChI=1S/C12H21NO2S2/c1-12(2,3)15-11(14)13-6-4-5-9(13)10-16-7-8-17-10/h9-10H,4-8H2,1-3H3
InChIKeyDORNXXVMLCUEAD-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate (CID 134839276) is tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1SCCS1.
What is the InChIKey of tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is DORNXXVMLCUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-12(2,3)15-11(14)13-6-4-5-9(13)10-16-7-8-17-10/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1,3-dithiolan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 275.44 g/mol, XLogP of 3.19, 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-dithiolan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134839276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).