3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C16H22N2O2S — CID 76986836

IUPAC3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCC(N3CCCC3)C2)s1
InChIInChI=1S/C16H22N2O2S/c19-16(20)6-5-14-3-4-15(21-14)12-17-10-7-13(11-17)18-8-1-2-9-18/h3-6,13H,1-2,7-12H2,(H,19,20)
InChIKeyCWWPZTNCLKDFCB-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.52
Rot. Bonds5

About 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76986836) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76986836
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCC(N3CCCC3)C2)s1
InChIInChI=1S/C16H22N2O2S/c19-16(20)6-5-14-3-4-15(21-14)12-17-10-7-13(11-17)18-8-1-2-9-18/h3-6,13H,1-2,7-12H2,(H,19,20)
InChIKeyCWWPZTNCLKDFCB-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
(E)-3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 79942972
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
N-[[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 107556778
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77052022
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76986836) is 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN2CCC(N3CCCC3)C2)s1.
What is the InChIKey of 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CWWPZTNCLKDFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16(20)6-5-14-3-4-15(21-14)12-17-10-7-13(11-17)18-8-1-2-9-18/h3-6,13H,1-2,7-12H2,(H,19,20).
What are the key properties of 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 306.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76986836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).