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

C16H22N2O4 — CID 134924571

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

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

1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate (PubChem CID 134924571) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate
PubChem CID134924571
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate
SMILESCCOC(=O)N1C(C(=O)OC)C(C)CN1Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-22-16(20)18-14(15(19)21-3)12(2)10-17(18)11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyFHJCGIKERWATFL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
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
N-Benzyl-N-cyclopentyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-YL]acetamide
CID 72901400
2-[Carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 22144011
Methyl 1-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-2-carboxylate
CID 145524575
Methyl 2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838000
methyl 2-[[2-[(2R)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838050
methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838151
methyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]-3-methylbutanoate
CID 176337598
methyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-prop-2-ynylamino]-3-methylbutanoate
CID 176337650
methyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-ethylamino]-3-methylbutanoate
CID 176337664

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate (CID 134924571) is 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate is CCOC(=O)N1C(C(=O)OC)C(C)CN1Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate?
The InChIKey is FHJCGIKERWATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-22-16(20)18-14(15(19)21-3)12(2)10-17(18)11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate?
1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-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 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate is sourced from PubChem (CID 134924571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).