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

C15H22N2O3S — CID 10267407

IUPAC[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC1CCN(Cc2cccs2)C1)OCC
InChIInChI=1S/C15H22N2O3S/c1-2-19-14(16)8-15(18)20-11-12-5-6-17(9-12)10-13-4-3-7-21-13/h3-4,7,12,16H,2,5-6,8-11H2,1H3/b16-14-
InChIKeyQUUPLHLARLXCBQ-PEZBUJJGSA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds7

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

[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate (PubChem CID 10267407) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Name[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate
PubChem CID10267407
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC1CCN(Cc2cccs2)C1)OCC
InChIInChI=1S/C15H22N2O3S/c1-2-19-14(16)8-15(18)20-11-12-5-6-17(9-12)10-13-4-3-7-21-13/h3-4,7,12,16H,2,5-6,8-11H2,1H3/b16-14-
InChIKeyQUUPLHLARLXCBQ-PEZBUJJGSA-N
XLogP2.52
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
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] 3-ethoxy-3-iminopropanoate
CID 10424657
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
3-(chloromethyl)-1-(thiophen-2-ylmethyl)pyrrolidine
CID 63388749
2-methyl-N-[[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081480
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993375
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
(2R)-2-ethoxy-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 95149836
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993374
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865422

Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate?
The IUPAC name of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate (CID 10267407) is [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate?
The canonical SMILES for [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCC1CCN(Cc2cccs2)C1)OCC.
What is the InChIKey of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate?
The InChIKey is QUUPLHLARLXCBQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-19-14(16)8-15(18)20-11-12-5-6-17(9-12)10-13-4-3-7-21-13/h3-4,7,12,16H,2,5-6,8-11H2,1H3/b16-14-.
What are the key properties of [1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate?
[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl 3-ethoxy-3-iminopropanoate has a molecular weight of 310.42 g/mol, XLogP of 2.52, 7 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]methyl 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 10267407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).