(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H9BrN2O5S — CID 11280588

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=CS[C@@H]2[C@@H](Br)C(=O)N12
InChIInChI=1S/C13H9BrN2O5S/c14-10-11(17)15-9(6-22-12(10)15)13(18)21-5-7-1-3-8(4-2-7)16(19)20/h1-4,6,10,12H,5H2/t10-,12+/m0/s1
InChIKeyBCQLGSCBQKKBIM-CMPLNLGQSA-N
MW385.20 g/mol
LogP2.16
Rot. Bonds4

About (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11280588) has the molecular formula C13H9BrN2O5S and a molecular weight of 385.20 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11280588
Molecular FormulaC13H9BrN2O5S
Molecular Weight385.20 g/mol
Exact Mass383.94
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=CS[C@@H]2[C@@H](Br)C(=O)N12
InChIInChI=1S/C13H9BrN2O5S/c14-10-11(17)15-9(6-22-12(10)15)13(18)21-5-7-1-3-8(4-2-7)16(19)20/h1-4,6,10,12H,5H2/t10-,12+/m0/s1
InChIKeyBCQLGSCBQKKBIM-CMPLNLGQSA-N
XLogP2.16
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(5,6-dimethyl-1,2,4-triazin-3-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70485283
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(4-nitrophenyl)methyl 6-[acetyloxy(3,4-dihydro-2H-pyran-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159265537
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy(5,6-dihydro-4H-cyclopenta[b]furan-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688606
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (6R)-7-amino-3-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559261
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl (6R)-7-amino-8-oxo-3-thiomorpholin-4-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632322
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11280588) is (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CS[C@@H]2[C@@H](Br)C(=O)N12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BCQLGSCBQKKBIM-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H9BrN2O5S/c14-10-11(17)15-9(6-22-12(10)15)13(18)21-5-7-1-3-8(4-2-7)16(19)20/h1-4,6,10,12H,5H2/t10-,12+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 385.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11280588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).