tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate

C14H26N2O2S2 — CID 115735719

IUPACtert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CSCCS2)C1
InChIInChI=1S/C14H26N2O2S2/c1-14(2,3)18-13(17)16-5-4-11(9-16)15-8-12-10-19-6-7-20-12/h11-12,15H,4-10H2,1-3H3
InChIKeyUSPNMJBIVORXEE-UHFFFAOYSA-N
MW318.51 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 115735719) has the molecular formula C14H26N2O2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate
PubChem CID115735719
Molecular FormulaC14H26N2O2S2
Molecular Weight318.51 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CSCCS2)C1
InChIInChI=1S/C14H26N2O2S2/c1-14(2,3)18-13(17)16-5-4-11(9-16)15-8-12-10-19-6-7-20-12/h11-12,15H,4-10H2,1-3H3
InChIKeyUSPNMJBIVORXEE-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate
CID 115972538
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl 3-[(2-methylcyclopentyl)methylamino]pyrrolidine-1-carboxylate
CID 107416977
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
N-(1,4-dithian-2-ylmethyl)-1-methylpiperidin-4-amine
CID 115727317
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
CID 103801756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate (CID 115735719) is tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC2CSCCS2)C1.
What is the InChIKey of tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is USPNMJBIVORXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S2/c1-14(2,3)18-13(17)16-5-4-11(9-16)15-8-12-10-19-6-7-20-12/h11-12,15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 318.51 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115735719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).