[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate

C14H20N2O3S — CID 10424657

IUPAC[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OC1CCN(Cc2cccs2)C1)OCC
InChIInChI=1S/C14H20N2O3S/c1-2-18-13(15)8-14(17)19-11-5-6-16(9-11)10-12-4-3-7-20-12/h3-4,7,11,15H,2,5-6,8-10H2,1H3/b15-13-
InChIKeyPLSUCAYWRWYPLZ-SQFISAMPSA-N
MW296.39 g/mol
LogP2.27
Rot. Bonds6

About [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate

[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate (PubChem CID 10424657) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Name[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate
PubChem CID10424657
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OC1CCN(Cc2cccs2)C1)OCC
InChIInChI=1S/C14H20N2O3S/c1-2-18-13(15)8-14(17)19-11-5-6-16(9-11)10-12-4-3-7-20-12/h3-4,7,11,15H,2,5-6,8-10H2,1H3/b15-13-
InChIKeyPLSUCAYWRWYPLZ-SQFISAMPSA-N
XLogP2.27
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate
CID 10267407
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
N-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 60861984
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993375
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993374
(2R)-2-ethoxy-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 95149836
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824

Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate?
The IUPAC name of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate (CID 10424657) is [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate?
The canonical SMILES for [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OC1CCN(Cc2cccs2)C1)OCC.
What is the InChIKey of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate?
The InChIKey is PLSUCAYWRWYPLZ-SQFISAMPSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-18-13(15)8-14(17)19-11-5-6-16(9-11)10-12-4-3-7-20-12/h3-4,7,11,15H,2,5-6,8-10H2,1H3/b15-13-.
What are the key properties of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate?
[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate has a molecular weight of 296.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 10424657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).