tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H18ClNO3 — CID 58430341

IUPACtert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(Cl)CCC12
InChIInChI=1S/C13H18ClNO3/c1-7-9-6-5-8(14)10(15(9)11(7)16)12(17)18-13(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1
InChIKeyQNXJBNAAXGTIMI-JAVCKPHESA-N
MW271.74 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58430341) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID58430341
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nametert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(Cl)CCC12
InChIInChI=1S/C13H18ClNO3/c1-7-9-6-5-8(14)10(15(9)11(7)16)12(17)18-13(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1
InChIKeyQNXJBNAAXGTIMI-JAVCKPHESA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58430341) is tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(Cl)CCC12.
What is the InChIKey of tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QNXJBNAAXGTIMI-JAVCKPHESA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-7-9-6-5-8(14)10(15(9)11(7)16)12(17)18-13(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1.
What are the key properties of tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 271.74 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58430341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).