prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate

C21H35N3O5S2Si — CID 57264713

IUPACprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(OC(=O)SSC)c1ccnn1C
InChIInChI=1S/C21H35N3O5S2Si/c1-9-12-27-19(25)24-14-15(29-32(7,8)21(2,3)4)13-17(24)18(28-20(26)31-30-6)16-10-11-22-23(16)5/h9-11,15,17-18H,1,12-14H2,2-8H3/t15-,17+,18?/m1/s1
InChIKeyXJUCZSHGGSSRKX-OEQNEYKNSA-N
MW501.75 g/mol
LogP5.40
Rot. Bonds8

About prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 57264713) has the molecular formula C21H35N3O5S2Si and a molecular weight of 501.75 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID57264713
Molecular FormulaC21H35N3O5S2Si
Molecular Weight501.75 g/mol
Exact Mass501.18
IUPAC Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(OC(=O)SSC)c1ccnn1C
InChIInChI=1S/C21H35N3O5S2Si/c1-9-12-27-19(25)24-14-15(29-32(7,8)21(2,3)4)13-17(24)18(28-20(26)31-30-6)16-10-11-22-23(16)5/h9-11,15,17-18H,1,12-14H2,2-8H3/t15-,17+,18?/m1/s1
InChIKeyXJUCZSHGGSSRKX-OEQNEYKNSA-N
XLogP5.40
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 57264713) is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(OC(=O)SSC)c1ccnn1C.
What is the InChIKey of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XJUCZSHGGSSRKX-OEQNEYKNSA-N. The full InChI is InChI=1S/C21H35N3O5S2Si/c1-9-12-27-19(25)24-14-15(29-32(7,8)21(2,3)4)13-17(24)18(28-20(26)31-30-6)16-10-11-22-23(16)5/h9-11,15,17-18H,1,12-14H2,2-8H3/t15-,17+,18?/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 501.75 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methyldisulfanyl)carbonyloxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57264713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).