[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate

C12H17ClN2O4 — CID 67897499

IUPAC[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1=C(Cl)CC[C@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C12H17ClN2O4/c1-12(2,3)19-11(17)18-10-6(13)4-5-7-8(14)9(16)15(7)10/h7-8H,4-5,14H2,1-3H3/t7-,8-/m0/s1
InChIKeyGGZRJMSNIBBWRG-YUMQZZPRSA-N
MW288.73 g/mol
LogP1.68
Rot. Bonds1

About [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate

[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate (PubChem CID 67897499) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate
PubChem CID67897499
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1=C(Cl)CC[C@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C12H17ClN2O4/c1-12(2,3)19-11(17)18-10-6(13)4-5-7-8(14)9(16)15(7)10/h7-8H,4-5,14H2,1-3H3/t7-,8-/m0/s1
InChIKeyGGZRJMSNIBBWRG-YUMQZZPRSA-N
XLogP1.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate?
The IUPAC name of [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate (CID 67897499) is [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate.
What is the SMILES notation for [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate?
The canonical SMILES for [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC1=C(Cl)CC[C@H]2[C@H](N)C(=O)N12.
What is the InChIKey of [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate?
The InChIKey is GGZRJMSNIBBWRG-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-12(2,3)19-11(17)18-10-6(13)4-5-7-8(14)9(16)15(7)10/h7-8H,4-5,14H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate?
[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate has a molecular weight of 288.73 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate is sourced from PubChem (CID 67897499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).