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

C20H32N2O3 — CID 58134986

IUPACtert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C=CC3CC[C@@H](C(C)(C)C)N3C(=O)C21
InChIInChI=1S/C20H32N2O3/c1-19(2,3)15-10-9-14-8-7-13-11-12-21(16(13)17(23)22(14)15)18(24)25-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14?,15-,16?/m0/s1
InChIKeyLAORHZFTYMNRCT-UIDBIOKJSA-N
MW348.49 g/mol
LogP3.59
Rot. Bonds

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

tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (PubChem CID 58134986) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
PubChem CID58134986
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C=CC3CC[C@@H](C(C)(C)C)N3C(=O)C21
InChIInChI=1S/C20H32N2O3/c1-19(2,3)15-10-9-14-8-7-13-11-12-21(16(13)17(23)22(14)15)18(24)25-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14?,15-,16?/m0/s1
InChIKeyLAORHZFTYMNRCT-UIDBIOKJSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.59
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,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The IUPAC name of tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (CID 58134986) is tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The canonical SMILES for tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C=CC3CC[C@@H](C(C)(C)C)N3C(=O)C21.
What is the InChIKey of tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The InChIKey is LAORHZFTYMNRCT-UIDBIOKJSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-19(2,3)15-10-9-14-8-7-13-11-12-21(16(13)17(23)22(14)15)18(24)25-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14?,15-,16?/m0/s1.
What are the key properties of tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,13S)-13-tert-butyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is sourced from PubChem (CID 58134986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).