tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate

C17H26N2O3 — CID 58135011

IUPACtert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESC[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21
InChIInChI=1S/C17H26N2O3/c1-11-5-7-13-8-6-12-9-10-18(14(12)15(20)19(11)13)16(21)22-17(2,3)4/h6,8,11-14H,5,7,9-10H2,1-4H3/t11-,12+,13?,14?/m1/s1
InChIKeyCBRJVHJDVQSONY-KBHBFKLGSA-N
MW306.41 g/mol
LogP2.56
Rot. Bonds

About tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate

tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (PubChem CID 58135011) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
PubChem CID58135011
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESC[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21
InChIInChI=1S/C17H26N2O3/c1-11-5-7-13-8-6-12-9-10-18(14(12)15(20)19(11)13)16(21)22-17(2,3)4/h6,8,11-14H,5,7,9-10H2,1-4H3/t11-,12+,13?,14?/m1/s1
InChIKeyCBRJVHJDVQSONY-KBHBFKLGSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The IUPAC name of tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (CID 58135011) is tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The canonical SMILES for tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is C[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21.
What is the InChIKey of tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The InChIKey is CBRJVHJDVQSONY-KBHBFKLGSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11-5-7-13-8-6-12-9-10-18(14(12)15(20)19(11)13)16(21)22-17(2,3)4/h6,8,11-14H,5,7,9-10H2,1-4H3/t11-,12+,13?,14?/m1/s1.
What are the key properties of tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is sourced from PubChem (CID 58135011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).