tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate

C13H19NO2S — CID 11064948

IUPACtert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-11(14)10-6-8-17-9-10/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyDZOKOTBLPQRNGP-NSHDSACASA-N
MW253.37 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate (PubChem CID 11064948) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
PubChem CID11064948
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-11(14)10-6-8-17-9-10/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyDZOKOTBLPQRNGP-NSHDSACASA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate (CID 11064948) is tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The InChIKey is DZOKOTBLPQRNGP-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-11(14)10-6-8-17-9-10/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11064948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).