(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate

C17H19NO2S — CID 3063784

IUPAC(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate
SMILESO=C(OC(CN1CCCC1)c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO2S/c19-17(16-9-6-12-21-16)20-15(13-18-10-4-5-11-18)14-7-2-1-3-8-14/h1-3,6-9,12,15H,4-5,10-11,13H2
InChIKeyZWTDZPDPZQBRRV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.74
Rot. Bonds5

About (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate

(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate (PubChem CID 3063784) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate
PubChem CID3063784
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate
SMILESO=C(OC(CN1CCCC1)c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO2S/c19-17(16-9-6-12-21-16)20-15(13-18-10-4-5-11-18)14-7-2-1-3-8-14/h1-3,6-9,12,15H,4-5,10-11,13H2
InChIKeyZWTDZPDPZQBRRV-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate?
The IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate (CID 3063784) is (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate.
What is the SMILES notation for (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate?
The canonical SMILES for (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate is O=C(OC(CN1CCCC1)c1ccccc1)c1cccs1.
What is the InChIKey of (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate?
The InChIKey is ZWTDZPDPZQBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(16-9-6-12-21-16)20-15(13-18-10-4-5-11-18)14-7-2-1-3-8-14/h1-3,6-9,12,15H,4-5,10-11,13H2.
What are the key properties of (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate?
(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate is sourced from PubChem (CID 3063784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).