tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate

C13H19NO2S — CID 68728651

IUPACtert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccs2)C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-6-10(9-14)11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDLZXODFTSZFPID-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate

tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate (PubChem CID 68728651) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
PubChem CID68728651
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccs2)C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-6-10(9-14)11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDLZXODFTSZFPID-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
methyl (3R)-3-thiophen-3-ylpyrrolidine-1-carboxylate
CID 164634089
Tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 19105090
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
tert-butyl (2R)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 53469666
tert-butyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 101957249
tert-butyl (3R)-3-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 129425463
tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 131228499
tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 162398881
Trifluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidin-3-yl]boranuide
CID 168029853
Trifluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidin-3-yl]boranuide
CID 168029859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate (CID 68728651) is tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccs2)C1.
What is the InChIKey of tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is DLZXODFTSZFPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-6-10(9-14)11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-thiophen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68728651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).