benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate

C27H23NO4 — CID 138978982

IUPACbenzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate
SMILESO=C1O[C@H]2CC3(c4ccccc4)C2C(c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]13
InChIInChI=1S/C27H23NO4/c29-25-24-27(20-14-8-3-9-15-20)16-21(32-25)22(27)23(19-12-6-2-7-13-19)28(24)26(30)31-17-18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22?,23?,24-,27?/m0/s1
InChIKeyOQZCQEQLACIJIM-NLRCMPJBSA-N
MW425.48 g/mol
LogP4.63
Rot. Bonds4

About benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate

benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate (PubChem CID 138978982) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate
PubChem CID138978982
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Namebenzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate
SMILESO=C1O[C@H]2CC3(c4ccccc4)C2C(c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]13
InChIInChI=1S/C27H23NO4/c29-25-24-27(20-14-8-3-9-15-20)16-21(32-25)22(27)23(19-12-6-2-7-13-19)28(24)26(30)31-17-18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22?,23?,24-,27?/m0/s1
InChIKeyOQZCQEQLACIJIM-NLRCMPJBSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978763
5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
CID 138978766
3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978981
benzyl (2R)-3-cyclohexyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]propanoate
CID 11812884

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate?
The IUPAC name of benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate (CID 138978982) is benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate.
What is the SMILES notation for benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate?
The canonical SMILES for benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate is O=C1O[C@H]2CC3(c4ccccc4)C2C(c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]13.
What is the InChIKey of benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate?
The InChIKey is OQZCQEQLACIJIM-NLRCMPJBSA-N. The full InChI is InChI=1S/C27H23NO4/c29-25-24-27(20-14-8-3-9-15-20)16-21(32-25)22(27)23(19-12-6-2-7-13-19)28(24)26(30)31-17-18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22?,23?,24-,27?/m0/s1.
What are the key properties of benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate?
benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate is sourced from PubChem (CID 138978982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).