3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C17H23NO2S — CID 76927644

IUPAC3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1CN1CCCC1C1CCCC1
InChIInChI=1S/C17H23NO2S/c19-17(20)8-7-14-9-11-21-16(14)12-18-10-3-6-15(18)13-4-1-2-5-13/h7-9,11,13,15H,1-6,10,12H2,(H,19,20)
InChIKeyPHMVICOABUYQQV-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.00
Rot. Bonds5

About 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76927644) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76927644
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1CN1CCCC1C1CCCC1
InChIInChI=1S/C17H23NO2S/c19-17(20)8-7-14-9-11-21-16(14)12-18-10-3-6-15(18)13-4-1-2-5-13/h7-9,11,13,15H,1-6,10,12H2,(H,19,20)
InChIKeyPHMVICOABUYQQV-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76927644) is 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1CN1CCCC1C1CCCC1.
What is the InChIKey of 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PHMVICOABUYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-17(20)8-7-14-9-11-21-16(14)12-18-10-3-6-15(18)13-4-1-2-5-13/h7-9,11,13,15H,1-6,10,12H2,(H,19,20).
What are the key properties of 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 305.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76927644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).