benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H20N2O5S — CID 22805810

IUPACbenzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)SCC12
InChIInChI=1S/C21H20N2O5S/c24-17(12-27-15-9-5-2-6-10-15)22-18-16-13-29-20(23(16)19(18)25)21(26)28-11-14-7-3-1-4-8-14/h1-10,16,18,20H,11-13H2,(H,22,24)/t16?,18-,20?/m1/s1
InChIKeyKKKFBCRJBJXJLI-KGXSXCIVSA-N
MW412.47 g/mol
LogP1.58
Rot. Bonds7

About benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22805810) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22805810
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namebenzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)SCC12
InChIInChI=1S/C21H20N2O5S/c24-17(12-27-15-9-5-2-6-10-15)22-18-16-13-29-20(23(16)19(18)25)21(26)28-11-14-7-3-1-4-8-14/h1-10,16,18,20H,11-13H2,(H,22,24)/t16?,18-,20?/m1/s1
InChIKeyKKKFBCRJBJXJLI-KGXSXCIVSA-N
XLogP1.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 57052767
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70595100
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57294469
benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635497
(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54113092
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22805810) is benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)SCC12.
What is the InChIKey of benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KKKFBCRJBJXJLI-KGXSXCIVSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-17(12-27-15-9-5-2-6-10-15)22-18-16-13-29-20(23(16)19(18)25)21(26)28-11-14-7-3-1-4-8-14/h1-10,16,18,20H,11-13H2,(H,22,24)/t16?,18-,20?/m1/s1.
What are the key properties of benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22805810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).