1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate

C15H28NO4+ — CID 163441031

IUPAC1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC)CC[N+](C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28NO4/c1-7-15(12(17)19-8-2)9-10-16(6,11-15)13(18)20-14(3,4)5/h7-11H2,1-6H3/q+1
InChIKeyMTSBFYZCUYBEBW-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.73
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate (PubChem CID 163441031) has the molecular formula C15H28NO4+ and a molecular weight of 286.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate
PubChem CID163441031
Molecular FormulaC15H28NO4+
Molecular Weight286.39 g/mol
Exact Mass286.20
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC)CC[N+](C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28NO4/c1-7-15(12(17)19-8-2)9-10-16(6,11-15)13(18)20-14(3,4)5/h7-11H2,1-6H3/q+1
InChIKeyMTSBFYZCUYBEBW-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate (CID 163441031) is 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate is CCOC(=O)C1(CC)CC[N+](C)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate?
The InChIKey is MTSBFYZCUYBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO4/c1-7-15(12(17)19-8-2)9-10-16(6,11-15)13(18)20-14(3,4)5/h7-11H2,1-6H3/q+1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate has a molecular weight of 286.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate is sourced from PubChem (CID 163441031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).