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

C12H16BrNO3S — CID 10860590

IUPACtert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C(CBr)=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)10-7(5-13)6-18-9-4-8(15)14(9)10/h6,9-10H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeySQCQHTNMNNHPMD-NXEZZACHSA-N
MW334.24 g/mol
LogP2.28
Rot. Bonds2

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

tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 10860590) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID10860590
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Nametert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C(CBr)=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)10-7(5-13)6-18-9-4-8(15)14(9)10/h6,9-10H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeySQCQHTNMNNHPMD-NXEZZACHSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
tert-butyl (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 151865452
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 154503190
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70578667
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 10860590) is tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C(CBr)=CS[C@@H]2CC(=O)N12.
What is the InChIKey of tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is SQCQHTNMNNHPMD-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)10-7(5-13)6-18-9-4-8(15)14(9)10/h6,9-10H,4-5H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 334.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 10860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).