tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C12H17BrN2O3S — CID 151865452

IUPACtert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1S[C@@H]2C(N)C(=O)N2C=C1CBr
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)8-6(4-13)5-15-9(16)7(14)10(15)19-8/h5,7-8,10H,4,14H2,1-3H3/t7?,8?,10-/m1/s1
InChIKeySLOWHYFPPGXAKF-SFVIPPHHSA-N
MW349.25 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 151865452) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID151865452
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Nametert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1S[C@@H]2C(N)C(=O)N2C=C1CBr
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)8-6(4-13)5-15-9(16)7(14)10(15)19-8/h5,7-8,10H,4,14H2,1-3H3/t7?,8?,10-/m1/s1
InChIKeySLOWHYFPPGXAKF-SFVIPPHHSA-N
XLogP1.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 70464284
tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10860590
tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 70029530
tert-butyl 4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19023596
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (3R,6S,7S,8aR)-6-amino-7-(hydroxymethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 59739778
tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate
CID 163588374
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 151865452) is tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is CC(C)(C)OC(=O)C1S[C@@H]2C(N)C(=O)N2C=C1CBr.
What is the InChIKey of tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is SLOWHYFPPGXAKF-SFVIPPHHSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)8-6(4-13)5-15-9(16)7(14)10(15)19-8/h5,7-8,10H,4,14H2,1-3H3/t7?,8?,10-/m1/s1.
What are the key properties of tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 349.25 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 151865452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).