prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate

C23H34N2O4Si — CID 165045024

IUPACprop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate
SMILESC=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34N2O4Si/c1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6/h9,13-14,18,21H,1,10-12H2,2-8H3/t18-,21?/m0/s1
InChIKeyNHTGZBDNBGQVEN-YMXDCFFPSA-N
MW430.62 g/mol
LogP5.01
Rot. Bonds4

About prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate

prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate (PubChem CID 165045024) has the molecular formula C23H34N2O4Si and a molecular weight of 430.62 g/mol. Its IUPAC name is prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate
PubChem CID165045024
Molecular FormulaC23H34N2O4Si
Molecular Weight430.62 g/mol
Exact Mass430.23
IUPAC Nameprop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate
SMILESC=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34N2O4Si/c1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6/h9,13-14,18,21H,1,10-12H2,2-8H3/t18-,21?/m0/s1
InChIKeyNHTGZBDNBGQVEN-YMXDCFFPSA-N
XLogP5.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.01
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate?
The IUPAC name of prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate (CID 165045024) is prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate.
What is the SMILES notation for prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate?
The canonical SMILES for prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate is C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@H]2C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate?
The InChIKey is NHTGZBDNBGQVEN-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H34N2O4Si/c1-9-12-28-22(27)25-19-14-16(3)15(2)13-17(19)20(26)24-11-10-18(24)21(25)29-30(7,8)23(4,5)6/h9,13-14,18,21H,1,10-12H2,2-8H3/t18-,21?/m0/s1.
What are the key properties of prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate?
prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate has a molecular weight of 430.62 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate is sourced from PubChem (CID 165045024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).