1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate

C19H28N2O5 — CID 134925540

IUPAC1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate
SMILESCCCCOC1C(C(=O)OC)CN(Cc2ccccc2)N1C(=O)OCC
InChIInChI=1S/C19H28N2O5/c1-4-6-12-26-17-16(18(22)24-3)14-20(21(17)19(23)25-5-2)13-15-10-8-7-9-11-15/h7-11,16-17H,4-6,12-14H2,1-3H3
InChIKeyYEGYNOIYMDHUJU-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.81
Rot. Bonds8

About 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate

1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate (PubChem CID 134925540) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate
PubChem CID134925540
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate
SMILESCCCCOC1C(C(=O)OC)CN(Cc2ccccc2)N1C(=O)OCC
InChIInChI=1S/C19H28N2O5/c1-4-6-12-26-17-16(18(22)24-3)14-20(21(17)19(23)25-5-2)13-15-10-8-7-9-11-15/h7-11,16-17H,4-6,12-14H2,1-3H3
InChIKeyYEGYNOIYMDHUJU-UHFFFAOYSA-N
XLogP2.81
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl 2-benzylpyrazolidine-1,4-dicarboxylate
CID 101833989
Ethyl 3-(N-Benzyl-N-tert-butoxycarbonylamino)propionate
CID 11098842
Ethyl 1-benzyl-2-oxopyrrolidine-3-carboxylate
CID 89893203
Ethyl 2-benzyl-5-butoxypyrazolidine-1-carboxylate
CID 101833990
Ethyl 2-benzyl-4-methylpyrazolidine-1-carboxylate
CID 134924452
Ethyl 2-benzyl-4,5-dimethylpyrazolidine-1-carboxylate
CID 134924453
Ethyl 2-benzyl-5-butoxy-4-methylpyrazolidine-1-carboxylate
CID 134924570
1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate
CID 134924571
1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
CID 134925530
1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate
CID 134925541
Ethyl 2-benzylpyrazolidine-1-carboxylate
CID 134985746
Ethyl 2-benzyl-5-methylpyrazolidine-1-carboxylate
CID 134986214

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate (CID 134925540) is 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate is CCCCOC1C(C(=O)OC)CN(Cc2ccccc2)N1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate?
The InChIKey is YEGYNOIYMDHUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-6-12-26-17-16(18(22)24-3)14-20(21(17)19(23)25-5-2)13-15-10-8-7-9-11-15/h7-11,16-17H,4-6,12-14H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate is sourced from PubChem (CID 134925540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).