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

C14H18N2O3S — CID 76917693

IUPAC3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNC(=O)C1CCCN1Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H18N2O3S/c1-15-14(19)12-3-2-8-16(12)9-11-5-4-10(20-11)6-7-13(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyKNEGFGMCNLVYDF-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.56
Rot. Bonds5

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

3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917693) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917693
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNC(=O)C1CCCN1Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H18N2O3S/c1-15-14(19)12-3-2-8-16(12)9-11-5-4-10(20-11)6-7-13(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyKNEGFGMCNLVYDF-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47424733
3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917696
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 82750265
3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76986836
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
5-methyl-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 62274666
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77111223
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917693) is 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid is CNC(=O)C1CCCN1Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KNEGFGMCNLVYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-15-14(19)12-3-2-8-16(12)9-11-5-4-10(20-11)6-7-13(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).