1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate

C17H22N2O6 — CID 134925541

IUPAC1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate
SMILESCCOC(=O)N1C(C(=O)OC)C(C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-4-25-17(22)19-14(16(21)24-3)13(15(20)23-2)11-18(19)10-12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3
InChIKeyQOGHDDJLYFAZTF-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.21
Rot. Bonds5

About 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate

1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate (PubChem CID 134925541) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate
PubChem CID134925541
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate
SMILESCCOC(=O)N1C(C(=O)OC)C(C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-4-25-17(22)19-14(16(21)24-3)13(15(20)23-2)11-18(19)10-12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3
InChIKeyQOGHDDJLYFAZTF-UHFFFAOYSA-N
XLogP1.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate
CID 46888849
dimethyl (3R,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852749
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852750
ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 135014762
ethyl (3S,5R)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 135014763
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 (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]-ethylamino]-3-methylbutanoate
CID 176337664
methyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-prop-2-enylamino]-3-methylbutanoate
CID 176337682
methyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 176337689
methyl (2S)-3-methyl-2-[[2-[(2S)-5-oxo-1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-yl]acetyl]-prop-2-enylamino]butanoate
CID 176337877

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate?
The IUPAC name of 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate (CID 134925541) is 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate?
The canonical SMILES for 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate is CCOC(=O)N1C(C(=O)OC)C(C(=O)OC)CN1Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate?
The InChIKey is QOGHDDJLYFAZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-4-25-17(22)19-14(16(21)24-3)13(15(20)23-2)11-18(19)10-12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate?
1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate is sourced from PubChem (CID 134925541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).