tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate

C19H31NO3 — CID 134344510

IUPACtert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=CC[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]2C[C@H](C(C)(C)C)[C@@H]12
InChIInChI=1S/C19H31NO3/c1-8-9-12-10-15(21)20(17(22)23-19(5,6)7)14-11-13(16(12)14)18(2,3)4/h8,12-14,16H,1,9-11H2,2-7H3/t12-,13+,14+,16-/m1/s1
InChIKeyQDYSAHSNGSOWFS-ORIJERBGSA-N
MW321.46 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 134344510) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID134344510
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=CC[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]2C[C@H](C(C)(C)C)[C@@H]12
InChIInChI=1S/C19H31NO3/c1-8-9-12-10-15(21)20(17(22)23-19(5,6)7)14-11-13(16(12)14)18(2,3)4/h8,12-14,16H,1,9-11H2,2-7H3/t12-,13+,14+,16-/m1/s1
InChIKeyQDYSAHSNGSOWFS-ORIJERBGSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.40
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 (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate (CID 134344510) is tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate is C=CC[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]2C[C@H](C(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is QDYSAHSNGSOWFS-ORIJERBGSA-N. The full InChI is InChI=1S/C19H31NO3/c1-8-9-12-10-15(21)20(17(22)23-19(5,6)7)14-11-13(16(12)14)18(2,3)4/h8,12-14,16H,1,9-11H2,2-7H3/t12-,13+,14+,16-/m1/s1.
What are the key properties of tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 134344510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).