ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate

C11H19NO3 — CID 14689953

IUPACethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate
SMILESCCOC(=O)CCC1C=[N+]([O-])C(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-4-15-10(13)6-5-9-7-11(2,3)12(14)8-9/h8-9H,4-7H2,1-3H3
InChIKeyYSZWLIBYSYOVKD-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate

ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate (PubChem CID 14689953) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate
PubChem CID14689953
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate
SMILESCCOC(=O)CCC1C=[N+]([O-])C(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-4-15-10(13)6-5-9-7-11(2,3)12(14)8-9/h8-9H,4-7H2,1-3H3
InChIKeyYSZWLIBYSYOVKD-UHFFFAOYSA-N
XLogP1.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-butyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444288
Ethyl 2-butyl-3-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444293
Tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
CID 126550837
(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium
CID 126562641
Ethyl 3-(5,5-dimethyl-3,4-dihydropyrrol-3-yl)propanoate
CID 140031828
Methyl 1-azacyclotetradecene-4-carboxylate
CID 140966957
Ethyl 1-azacyclononadecene-4-carboxylate
CID 141162494
Ethyl 1-azacyclopentadecene-3-carboxylate
CID 175216508
Cyclohexylmethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 16084036
Ethyl 2-butyl-1-hydroxy-3-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 24180566
cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101413408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate?
The IUPAC name of ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate (CID 14689953) is ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate is CCOC(=O)CCC1C=[N+]([O-])C(C)(C)C1.
What is the InChIKey of ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate?
The InChIKey is YSZWLIBYSYOVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-15-10(13)6-5-9-7-11(2,3)12(14)8-9/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate?
ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)propanoate is sourced from PubChem (CID 14689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).