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

C17H20BrNO4S — CID 70587816

IUPACbenzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C17H20BrNO4S/c1-10(20)17(18)14(22)19-12(16(2,3)24-15(17)19)13(21)23-9-11-7-5-4-6-8-11/h4-8,10,12,15,20H,9H2,1-3H3/t10?,12-,15+,17?/m0/s1
InChIKeySGPFDIUKJPIRKQ-IRBSMXGOSA-N
MW414.32 g/mol
LogP2.31
Rot. Bonds4

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

benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70587816) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70587816
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Namebenzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C17H20BrNO4S/c1-10(20)17(18)14(22)19-12(16(2,3)24-15(17)19)13(21)23-9-11-7-5-4-6-8-11/h4-8,10,12,15,20H,9H2,1-3H3/t10?,12-,15+,17?/m0/s1
InChIKeySGPFDIUKJPIRKQ-IRBSMXGOSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70587816) is benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(O)C1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21.
What is the InChIKey of benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SGPFDIUKJPIRKQ-IRBSMXGOSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-10(20)17(18)14(22)19-12(16(2,3)24-15(17)19)13(21)23-9-11-7-5-4-6-8-11/h4-8,10,12,15,20H,9H2,1-3H3/t10?,12-,15+,17?/m0/s1.
What are the key properties of benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70587816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).