tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate

C15H23NO2S — CID 121276182

IUPACtert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate
SMILESCc1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H23NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h9,12H,6-8H2,1-5H3
InChIKeyJVDYDUVLTKCWFY-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate (PubChem CID 121276182) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate
PubChem CID121276182
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nametert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate
SMILESCc1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H23NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h9,12H,6-8H2,1-5H3
InChIKeyJVDYDUVLTKCWFY-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-t-Butoxycarbonyl-3-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377353
1-(1-Methylethyl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947058
1-(1-Propen-2-yl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947070
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661
3,4-Dimethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256126
Tert-butyl 4-(3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293786
Tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293794
tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58293799
Ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate
CID 58624944
6,7-Dimethyl-3,3a,7,7a-tetrahydro-1H-4-thia-2-aza-cyclopenta[alpha]pentalene-2-carboxylic acid ethyl ester
CID 59789440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate (CID 121276182) is tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate is Cc1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JVDYDUVLTKCWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h9,12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 281.42 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dimethylthiophen-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121276182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).