prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate

C20H32N2O4Si — CID 54122586

IUPACprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cc[n+]([O-])cc1
InChIInChI=1S/C20H32N2O4Si/c1-7-12-25-19(23)22-15-18(26-27(5,6)20(2,3)4)14-17(22)13-16-8-10-21(24)11-9-16/h7-11,17-18H,1,12-15H2,2-6H3/t17-,18-/m1/s1
InChIKeyNOTZWQKTRDGCAM-QZTJIDSGSA-N
MW392.57 g/mol
LogP3.65
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 54122586) has the molecular formula C20H32N2O4Si and a molecular weight of 392.57 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID54122586
Molecular FormulaC20H32N2O4Si
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cc[n+]([O-])cc1
InChIInChI=1S/C20H32N2O4Si/c1-7-12-25-19(23)22-15-18(26-27(5,6)20(2,3)4)14-17(22)13-16-8-10-21(24)11-9-16/h7-11,17-18H,1,12-15H2,2-6H3/t17-,18-/m1/s1
InChIKeyNOTZWQKTRDGCAM-QZTJIDSGSA-N
XLogP3.65
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate (CID 54122586) is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cc[n+]([O-])cc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NOTZWQKTRDGCAM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H32N2O4Si/c1-7-12-25-19(23)22-15-18(26-27(5,6)20(2,3)4)14-17(22)13-16-8-10-21(24)11-9-16/h7-11,17-18H,1,12-15H2,2-6H3/t17-,18-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54122586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).