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

C14H20BrNO5S — CID 70503089

IUPAC1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Br)[C@H]2SC1(C)C
InChIInChI=1S/C14H20BrNO5S/c1-5-6-8(17)20-7(2)21-13(19)10-14(3,4)22-12-9(15)11(18)16(10)12/h7,9-10,12H,5-6H2,1-4H3/t7?,9-,10+,12-/m1/s1
InChIKeyORJFFVXGAOAXCT-ISAUICIHSA-N
MW394.29 g/mol
LogP2.04
Rot. Bonds5

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

1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70503089) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70503089
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Br)[C@H]2SC1(C)C
InChIInChI=1S/C14H20BrNO5S/c1-5-6-8(17)20-7(2)21-13(19)10-14(3,4)22-12-9(15)11(18)16(10)12/h7,9-10,12H,5-6H2,1-4H3/t7?,9-,10+,12-/m1/s1
InChIKeyORJFFVXGAOAXCT-ISAUICIHSA-N
XLogP2.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432204
1-propoxycarbonyloxyethyl 6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142775466
1-(2-methylpropanoyloxy)ethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431614
(2-methoxyphenyl)methyl (2S,5R,6S)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67737732
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
[(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 70392963
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432046
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
[(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

Frequently Asked Questions

What is the IUPAC name of 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70503089) is 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Br)[C@H]2SC1(C)C.
What is the InChIKey of 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ORJFFVXGAOAXCT-ISAUICIHSA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-5-6-8(17)20-7(2)21-13(19)10-14(3,4)22-12-9(15)11(18)16(10)12/h7,9-10,12H,5-6H2,1-4H3/t7?,9-,10+,12-/m1/s1.
What are the key properties of 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 394.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70503089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).