3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate

C13H17ClN2O6 — CID 14796730

IUPAC3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate
SMILESC=CCOC(=O)N1CC(Cl)C(C(=O)OC)N1C(=O)OCC=C
InChIInChI=1S/C13H17ClN2O6/c1-4-6-21-12(18)15-8-9(14)10(11(17)20-3)16(15)13(19)22-7-5-2/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyWITKKKKQLKBBIZ-UHFFFAOYSA-N
MW332.74 g/mol
LogP1.31
Rot. Bonds5

About 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate

3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate (PubChem CID 14796730) has the molecular formula C13H17ClN2O6 and a molecular weight of 332.74 g/mol. Its IUPAC name is 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate
PubChem CID14796730
Molecular FormulaC13H17ClN2O6
Molecular Weight332.74 g/mol
Exact Mass332.08
IUPAC Name3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate
SMILESC=CCOC(=O)N1CC(Cl)C(C(=O)OC)N1C(=O)OCC=C
InChIInChI=1S/C13H17ClN2O6/c1-4-6-21-12(18)15-8-9(14)10(11(17)20-3)16(15)13(19)22-7-5-2/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyWITKKKKQLKBBIZ-UHFFFAOYSA-N
XLogP1.31
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
CID 139760229
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
prop-2-enyl 2-carbamoylpyrazolidine-1-carboxylate
CID 70521278
3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
CID 66953049
7-O-tert-butyl 8-O-methyl 4-O-prop-2-enyl (5aS)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-4,7,8-tricarboxylate
CID 137487188
3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
CID 86592536
methyl (2S,3S)-3-hydroxy-1-prop-2-enylpyrrolidine-2-carboxylate
CID 10986982
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate?
The IUPAC name of 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate (CID 14796730) is 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate is C=CCOC(=O)N1CC(Cl)C(C(=O)OC)N1C(=O)OCC=C.
What is the InChIKey of 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate?
The InChIKey is WITKKKKQLKBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O6/c1-4-6-21-12(18)15-8-9(14)10(11(17)20-3)16(15)13(19)22-7-5-2/h4-5,9-10H,1-2,6-8H2,3H3.
What are the key properties of 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate?
3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate has a molecular weight of 332.74 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O,2-O-bis(prop-2-enyl) 4-chloropyrazolidine-1,2,3-tricarboxylate is sourced from PubChem (CID 14796730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).