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

C14H19BrClNO5S — CID 14136112

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@](Cl)(Br)[C@H]2SC1(C)C
InChIInChI=1S/C14H19BrClNO5S/c1-12(2,3)11(20)22-6-21-8(18)7-13(4,5)23-10-14(15,16)9(19)17(7)10/h7,10H,6H2,1-5H3/t7-,10+,14-/m0/s1
InChIKeyWALPVKUIOCKPOP-WLGBHJCYSA-N
MW428.73 g/mol
LogP2.47
Rot. Bonds3

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14136112) has the molecular formula C14H19BrClNO5S and a molecular weight of 428.73 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14136112
Molecular FormulaC14H19BrClNO5S
Molecular Weight428.73 g/mol
Exact Mass426.99
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@](Cl)(Br)[C@H]2SC1(C)C
InChIInChI=1S/C14H19BrClNO5S/c1-12(2,3)11(20)22-6-21-8(18)7-13(4,5)23-10-14(15,16)9(19)17(7)10/h7,10H,6H2,1-5H3/t7-,10+,14-/m0/s1
InChIKeyWALPVKUIOCKPOP-WLGBHJCYSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.73
LogP ≤ 52.47
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'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13187122
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
chloromethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574935
chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574938
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54086215
2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70511659
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70394960
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10365226
2-oxopropyl (2S,5R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54281706
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydron;chloride
CID 67108309

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14136112) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@](Cl)(Br)[C@H]2SC1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WALPVKUIOCKPOP-WLGBHJCYSA-N. The full InChI is InChI=1S/C14H19BrClNO5S/c1-12(2,3)11(20)22-6-21-8(18)7-13(4,5)23-10-14(15,16)9(19)17(7)10/h7,10H,6H2,1-5H3/t7-,10+,14-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 428.73 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).