tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate

C14H19NO2S — CID 131228499

IUPACtert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESC=C1C[C@H](c2ccsc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19NO2S/c1-10-7-12(11-5-6-18-9-11)15(8-10)13(16)17-14(2,3)4/h5-6,9,12H,1,7-8H2,2-4H3/t12-/m1/s1
InChIKeyQPGGUSRWHYGOGQ-GFCCVEGCSA-N
MW265.38 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate

tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate (PubChem CID 131228499) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
PubChem CID131228499
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nametert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESC=C1C[C@H](c2ccsc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19NO2S/c1-10-7-12(11-5-6-18-9-11)15(8-10)13(16)17-14(2,3)4/h5-6,9,12H,1,7-8H2,2-4H3/t12-/m1/s1
InChIKeyQPGGUSRWHYGOGQ-GFCCVEGCSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.99
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

3-(Dimethylamino)-3-(thiophen-3-yl)propyl dimethylcarbamate
CID 44570102
3-Methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one
CID 45823781
1-(2-Thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 45823782
3-Methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 47036020
2-[3-Oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfanylacetamide
CID 47036053
Methyl 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfonylacetate
CID 53547862
tert-Butyl 4-(thiophen-3-yl)piperidine-1-carboxylate
CID 53426264
N,N-dimethyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)propanamide
CID 45832583
N,N-dimethyl-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 53524424
methyl (3R)-3-thiophen-3-ylpyrrolidine-1-carboxylate
CID 164634089
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
1,1-Dimethyl-2-thiophen-3-ylpyrrolidin-1-ium iodide
CID 13810975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate (CID 131228499) is tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate is C=C1C[C@H](c2ccsc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate?
The InChIKey is QPGGUSRWHYGOGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-7-12(11-5-6-18-9-11)15(8-10)13(16)17-14(2,3)4/h5-6,9,12H,1,7-8H2,2-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate?
tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 131228499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).