prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate

C14H24NO7PS — CID 118333748

IUPACprop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1(C)C(=O)SCCOP(=O)(OC)OC
InChIInChI=1S/C14H24NO7PS/c1-5-9-21-13(17)15-8-6-7-14(15,2)12(16)24-11-10-22-23(18,19-3)20-4/h5H,1,6-11H2,2-4H3
InChIKeyGXCYTCSSVSNQQL-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.84
Rot. Bonds9

About prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate

prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 118333748) has the molecular formula C14H24NO7PS and a molecular weight of 381.39 g/mol. Its IUPAC name is prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID118333748
Molecular FormulaC14H24NO7PS
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Nameprop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1(C)C(=O)SCCOP(=O)(OC)OC
InChIInChI=1S/C14H24NO7PS/c1-5-9-21-13(17)15-8-6-7-14(15,2)12(16)24-11-10-22-23(18,19-3)20-4/h5H,1,6-11H2,2-4H3
InChIKeyGXCYTCSSVSNQQL-UHFFFAOYSA-N
XLogP2.84
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate (CID 118333748) is prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CCCC1(C)C(=O)SCCOP(=O)(OC)OC.
What is the InChIKey of prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is GXCYTCSSVSNQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO7PS/c1-5-9-21-13(17)15-8-6-7-14(15,2)12(16)24-11-10-22-23(18,19-3)20-4/h5H,1,6-11H2,2-4H3.
What are the key properties of prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118333748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).