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

C16H22N2O4 — CID 134925530

IUPAC1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
SMILESCCOC(=O)N1C(C)C(C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-22-16(20)18-12(2)14(15(19)21-3)11-17(18)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyGVUNQBLZDYUHNA-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.05
Rot. Bonds4

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

1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate (PubChem CID 134925530) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
PubChem CID134925530
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
SMILESCCOC(=O)N1C(C)C(C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-22-16(20)18-12(2)14(15(19)21-3)11-17(18)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyGVUNQBLZDYUHNA-UHFFFAOYSA-N
XLogP2.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-benzyl-5-phenylpyrazolidine-1-carboxylate
CID 85607772
1-O-ethyl 5-O-methyl 2-benzylpyrazolidine-1,5-dicarboxylate
CID 101833988
1-O-ethyl 4-O-methyl 2-benzylpyrazolidine-1,4-dicarboxylate
CID 101833989
Methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate
CID 164667602
2-Tert-butyl 8-ethyl 6-benzyl-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 126844654
6-Benzyl-2-Boc-2,6-diaza-spiro[3.4]octane-8-carboxylic acid methyl ester
CID 135028728
Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate
CID 394565
Methyl 5-oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylate
CID 13772851
N-benzyl-3-n-butoxy carbonyl pyrrolidine
CID 13969058
methyl (2R,3R)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 15251673
methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 11244468
ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
CID 11370917

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate (CID 134925530) is 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate is CCOC(=O)N1C(C)C(C(=O)OC)CN1Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate?
The InChIKey is GVUNQBLZDYUHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-22-16(20)18-12(2)14(15(19)21-3)11-17(18)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate is sourced from PubChem (CID 134925530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).