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

C16H17BrFNO3S — CID 70432308

IUPACbenzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(Br)CF)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17BrFNO3S/c1-15(2)11(12(20)22-8-10-6-4-3-5-7-10)19-13(21)16(17,9-18)14(19)23-15/h3-7,11,14H,8-9H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyYZEWQZMJRSLFJH-SGIREYDYSA-N
MW402.29 g/mol
LogP2.90
Rot. Bonds4

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

benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70432308) has the molecular formula C16H17BrFNO3S and a molecular weight of 402.29 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70432308
Molecular FormulaC16H17BrFNO3S
Molecular Weight402.29 g/mol
Exact Mass401.01
IUPAC Namebenzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(Br)CF)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17BrFNO3S/c1-15(2)11(12(20)22-8-10-6-4-3-5-7-10)19-13(21)16(17,9-18)14(19)23-15/h3-7,11,14H,8-9H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyYZEWQZMJRSLFJH-SGIREYDYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.90
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

benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl 6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12944433
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54296571
benzyl (2S,5R,6S)-6-bromo-6-(1-hydroxy-2-methoxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70385463
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54568247
benzyl (2S,5R,6R)-6-cyano-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70508449

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70432308) is benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)[C@]2(Br)CF)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YZEWQZMJRSLFJH-SGIREYDYSA-N. The full InChI is InChI=1S/C16H17BrFNO3S/c1-15(2)11(12(20)22-8-10-6-4-3-5-7-10)19-13(21)16(17,9-18)14(19)23-15/h3-7,11,14H,8-9H2,1-2H3/t11-,14+,16+/m0/s1.
What are the key properties of benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).