methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate

C10H13NO2S — CID 70212295

IUPACmethyl 4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1c1ccsc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3
InChIKeySKHDMTAEEVBFQP-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.22
Rot. Bonds2

About methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 70212295) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID70212295
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1c1ccsc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3
InChIKeySKHDMTAEEVBFQP-UHFFFAOYSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 70212295) is methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate is COC(=O)C1CNCC1c1ccsc1.
What is the InChIKey of methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is SKHDMTAEEVBFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3.
What are the key properties of methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 70212295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).