benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H20BrNO4S — CID 11775581

IUPACbenzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Br)[C@H]2S1=O
InChIInChI=1S/C21H20BrNO4S/c1-21(2)17(23-18(24)15(22)19(23)28(21)26)20(25)27-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,19H,1-2H3/t15-,17+,19-,28?/m1/s1
InChIKeyMHQYJIDSSLKVOK-IZDXLEITSA-N
MW462.37 g/mol
LogP3.16
Rot. Bonds4

About benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11775581) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11775581
Molecular FormulaC21H20BrNO4S
Molecular Weight462.37 g/mol
Exact Mass461.03
IUPAC Namebenzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Br)[C@H]2S1=O
InChIInChI=1S/C21H20BrNO4S/c1-21(2)17(23-18(24)15(22)19(23)28(21)26)20(25)27-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,19H,1-2H3/t15-,17+,19-,28?/m1/s1
InChIKeyMHQYJIDSSLKVOK-IZDXLEITSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11775581) is benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Br)[C@H]2S1=O.
What is the InChIKey of benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MHQYJIDSSLKVOK-IZDXLEITSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c1-21(2)17(23-18(24)15(22)19(23)28(21)26)20(25)27-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,19H,1-2H3/t15-,17+,19-,28?/m1/s1.
What are the key properties of benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 462.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11775581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).