1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate

C20H34N3O4+ — CID 90461291

IUPAC1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate
SMILESCCOC(=O)C1C[N+](CC)(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C20H34N3O4/c1-8-23(19(25)27-20(5,6)7)12-15(16(13-23)18(24)26-9-2)17-10-11-21-22(17)14(3)4/h10-11,14-16H,8-9,12-13H2,1-7H3/q+1
InChIKeyBHHKADFVHVTXQW-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.51
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate (PubChem CID 90461291) has the molecular formula C20H34N3O4+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate
PubChem CID90461291
Molecular FormulaC20H34N3O4+
Molecular Weight380.51 g/mol
Exact Mass380.25
IUPAC Name1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate
SMILESCCOC(=O)C1C[N+](CC)(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C20H34N3O4/c1-8-23(19(25)27-20(5,6)7)12-15(16(13-23)18(24)26-9-2)17-10-11-21-22(17)14(3)4/h10-11,14-16H,8-9,12-13H2,1-7H3/q+1
InChIKeyBHHKADFVHVTXQW-UHFFFAOYSA-N
XLogP3.51
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate (CID 90461291) is 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate is CCOC(=O)C1C[N+](CC)(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate?
The InChIKey is BHHKADFVHVTXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N3O4/c1-8-23(19(25)27-20(5,6)7)12-15(16(13-23)18(24)26-9-2)17-10-11-21-22(17)14(3)4/h10-11,14-16H,8-9,12-13H2,1-7H3/q+1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate has a molecular weight of 380.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 1-ethyl-4-(2-propan-2-ylpyrazol-3-yl)pyrrolidin-1-ium-1,3-dicarboxylate is sourced from PubChem (CID 90461291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).