benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H20BrNO5S — CID 70530749

IUPACbenzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(CBr)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C21H20BrNO5S/c1-21(13-22)19(23-16(24)12-17(23)29(21,26)27)20(25)28-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19H,12-13H2,1H3/t17-,19+,21-/m1/s1
InChIKeyZCXPQHKBNQRPIE-SLYNCCJLSA-N
MW478.36 g/mol
LogP2.83
Rot. Bonds5

About benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70530749) has the molecular formula C21H20BrNO5S and a molecular weight of 478.36 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70530749
Molecular FormulaC21H20BrNO5S
Molecular Weight478.36 g/mol
Exact Mass477.02
IUPAC Namebenzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(CBr)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C21H20BrNO5S/c1-21(13-22)19(23-16(24)12-17(23)29(21,26)27)20(25)28-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19H,12-13H2,1H3/t17-,19+,21-/m1/s1
InChIKeyZCXPQHKBNQRPIE-SLYNCCJLSA-N
XLogP2.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430724
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365
benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 19038879
benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 11802892
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11039312
benzhydryl (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 10818836
benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
CID 11103114
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146160268

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70530749) is benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(CBr)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZCXPQHKBNQRPIE-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H20BrNO5S/c1-21(13-22)19(23-16(24)12-17(23)29(21,26)27)20(25)28-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19H,12-13H2,1H3/t17-,19+,21-/m1/s1.
What are the key properties of benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 478.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70530749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).