methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate

C13H17NO2S — CID 70114387

IUPACmethyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)C(c2ccsc2)C1
InChIInChI=1S/C13H17NO2S/c1-3-5-14-7-11(10-4-6-17-9-10)12(8-14)13(15)16-2/h3-4,6,9,11-12H,1,5,7-8H2,2H3
InChIKeyLIDVWKOTOAQPHN-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.12
Rot. Bonds4

About methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 70114387) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID70114387
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)C(c2ccsc2)C1
InChIInChI=1S/C13H17NO2S/c1-3-5-14-7-11(10-4-6-17-9-10)12(8-14)13(15)16-2/h3-4,6,9,11-12H,1,5,7-8H2,2H3
InChIKeyLIDVWKOTOAQPHN-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 70114387) is methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate is C=CCN1CC(C(=O)OC)C(c2ccsc2)C1.
What is the InChIKey of methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is LIDVWKOTOAQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-5-14-7-11(10-4-6-17-9-10)12(8-14)13(15)16-2/h3-4,6,9,11-12H,1,5,7-8H2,2H3.
What are the key properties of methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 70114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).