benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H23ClN2O5S — CID 59142358

IUPACbenzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)CCl)SC2[C@H](N)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23ClN2O5S/c1-23(13-30-16(27)12-24)19(26-20(28)17(25)21(26)32-23)22(29)31-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19,21H,12-13,25H2,1H3/t17-,19+,21?,23+/m1/s1
InChIKeyVUHANWWIUBGUIL-WOHDYEKXSA-N
MW474.97 g/mol
LogP2.47
Rot. Bonds7

About benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142358) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID59142358
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Namebenzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)CCl)SC2[C@H](N)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23ClN2O5S/c1-23(13-30-16(27)12-24)19(26-20(28)17(25)21(26)32-23)22(29)31-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19,21H,12-13,25H2,1H3/t17-,19+,21?,23+/m1/s1
InChIKeyVUHANWWIUBGUIL-WOHDYEKXSA-N
XLogP2.47
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium
CID 22793998
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101085167
benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 87877160
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70498810
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91210274
benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142609

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142358) is benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(=O)CCl)SC2[C@H](N)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VUHANWWIUBGUIL-WOHDYEKXSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-23(13-30-16(27)12-24)19(26-20(28)17(25)21(26)32-23)22(29)31-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19,21H,12-13,25H2,1H3/t17-,19+,21?,23+/m1/s1.
What are the key properties of benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 474.97 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).