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

C23H20N2O5S — CID 13338980

IUPACbenzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20N2O5S/c1-23(2)17(22(29)30-12-13-8-4-3-5-9-13)25-20(28)16(21(25)31-23)24-18(26)14-10-6-7-11-15(14)19(24)27/h3-11,16-17,21H,12H2,1-2H3/t16-,17-,21-/m0/s1
InChIKeyLDTJDBTVUNWHPB-FIKGOQFSSA-N
MW436.49 g/mol
LogP2.46
Rot. Bonds4

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

benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 13338980) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID13338980
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namebenzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20N2O5S/c1-23(2)17(22(29)30-12-13-8-4-3-5-9-13)25-20(28)16(21(25)31-23)24-18(26)14-10-6-7-11-15(14)19(24)27/h3-11,16-17,21H,12H2,1-2H3/t16-,17-,21-/m0/s1
InChIKeyLDTJDBTVUNWHPB-FIKGOQFSSA-N
XLogP2.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 13338980) is benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LDTJDBTVUNWHPB-FIKGOQFSSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-23(2)17(22(29)30-12-13-8-4-3-5-9-13)25-20(28)16(21(25)31-23)24-18(26)14-10-6-7-11-15(14)19(24)27/h3-11,16-17,21H,12H2,1-2H3/t16-,17-,21-/m0/s1.
What are the key properties of benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S,6S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 13338980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).