tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate

C15H21NO2S — CID 121276181

IUPACtert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCc1csc(C2=CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H21NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h6,9H,7-8H2,1-5H3
InChIKeyMXVSJGCJYOQRLU-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 121276181) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID121276181
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCc1csc(C2=CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H21NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h6,9H,7-8H2,1-5H3
InChIKeyMXVSJGCJYOQRLU-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
CID 72695914
tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 162398881
tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 151250640
1-Azetidinecarboxylic acid, 3-(2-thienyl)-, 1,1-dimethylethyl ester
CID 165350176
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 N-[(4-carbamothioyl-3-methylthiophen-2-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21866510
tert-Butyl 4H,5H,6H,7H,8H-thieno[2,3-d]azepine-6-carboxylate
CID 57354994
Tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
CID 58157792
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 121276181) is tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate is Cc1csc(C2=CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is MXVSJGCJYOQRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-9-19-13(11(10)2)12-6-7-16(8-12)14(17)18-15(3,4)5/h6,9H,7-8H2,1-5H3.
What are the key properties of tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(3,4-dimethylthiophen-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 279.41 g/mol, XLogP of 4.00, 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)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 121276181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).