tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate

C16H23NO2S — CID 162398881

IUPACtert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=C[C@]1(Cc2cccs2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-5-16(12-13-8-6-11-20-13)9-7-10-17(16)14(18)19-15(2,3)4/h5-6,8,11H,1,7,9-10,12H2,2-4H3/t16-/m1/s1
InChIKeyHHUCHXGIIVEOBM-MRXNPFEDSA-N
MW293.43 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 162398881) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID162398881
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Nametert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=C[C@]1(Cc2cccs2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-5-16(12-13-8-6-11-20-13)9-7-10-17(16)14(18)19-15(2,3)4/h5-6,8,11H,1,7,9-10,12H2,2-4H3/t16-/m1/s1
InChIKeyHHUCHXGIIVEOBM-MRXNPFEDSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Dimethylamino-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylic acid tert-butyl ester
CID 118662335
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CID 166519232
tert-butyl N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]butan-2-yl]carbamate
CID 177018485
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
tert-butyl N-hydroxy-N-(3-methyl-1-thiophen-2-ylbutyl)carbamate
CID 24813332
tert-butyl N-[cyclohexyl(thiophen-2-yl)methyl]-N-hydroxycarbamate
CID 24813472
tert-butyl N-[cyclohex-2-en-1-yl(thiophen-2-yl)methyl]-N-hydroxycarbamate
CID 24813621
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 N-{[(2S,4S)-4-fluoro-1-[(thiophen-2-yl)methyl]pyrrolidin-2-yl]methyl}-N-methylcarbamate
CID 165931420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate (CID 162398881) is tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate is C=C[C@]1(Cc2cccs2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is HHUCHXGIIVEOBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-5-16(12-13-8-6-11-20-13)9-7-10-17(16)14(18)19-15(2,3)4/h5-6,8,11H,1,7,9-10,12H2,2-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162398881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).