[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H18BrNO8S — CID 13338357

IUPAC[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C13H18BrNO8S/c1-5-21-12(18)23-6(2)22-11(17)8-13(3,4)24(19,20)10-7(14)9(16)15(8)10/h6-8,10H,5H2,1-4H3/t6-,7+,8+,10-/m1/s1
InChIKeyVCXCTTZLCCKVLH-CHIQAWFVSA-N
MW428.26 g/mol
LogP0.56
Rot. Bonds4

About [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 13338357) has the molecular formula C13H18BrNO8S and a molecular weight of 428.26 g/mol. Its IUPAC name is [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID13338357
Molecular FormulaC13H18BrNO8S
Molecular Weight428.26 g/mol
Exact Mass426.99
IUPAC Name[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C13H18BrNO8S/c1-5-21-12(18)23-6(2)22-11(17)8-13(3,4)24(19,20)10-7(14)9(16)15(8)10/h6-8,10H,5H2,1-4H3/t6-,7+,8+,10-/m1/s1
InChIKeyVCXCTTZLCCKVLH-CHIQAWFVSA-N
XLogP0.56
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 13338357) is [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VCXCTTZLCCKVLH-CHIQAWFVSA-N. The full InChI is InChI=1S/C13H18BrNO8S/c1-5-21-12(18)23-6(2)22-11(17)8-13(3,4)24(19,20)10-7(14)9(16)15(8)10/h6-8,10H,5H2,1-4H3/t6-,7+,8+,10-/m1/s1.
What are the key properties of [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 428.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 13338357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).