methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

C19H25NO4S — CID 71121114

IUPACmethyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)C1=NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-19(2,3)25(22,23)20-17-13-6-7-14(17)10-16-11-15(18(21)24-4)8-5-12(16)9-13/h5,8,11,13-14H,6-7,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeySANPDHYSGOOFIS-UONOGXRCSA-N
MW363.48 g/mol
LogP3.17
Rot. Bonds2

About methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (PubChem CID 71121114) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
PubChem CID71121114
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namemethyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)C1=NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-19(2,3)25(22,23)20-17-13-6-7-14(17)10-16-11-15(18(21)24-4)8-5-12(16)9-13/h5,8,11,13-14H,6-7,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeySANPDHYSGOOFIS-UONOGXRCSA-N
XLogP3.17
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The IUPAC name of methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (CID 71121114) is methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.
What is the SMILES notation for methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The canonical SMILES for methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)C1=NS(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The InChIKey is SANPDHYSGOOFIS-UONOGXRCSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-19(2,3)25(22,23)20-17-13-6-7-14(17)10-16-11-15(18(21)24-4)8-5-12(16)9-13/h5,8,11,13-14H,6-7,9-10H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is sourced from PubChem (CID 71121114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).