benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C29H25NO4 — CID 100821587

IUPACbenzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C29H25NO4/c31-27-25-24(28(32)33-18-20-10-4-1-5-11-20)23-16-17-29(25,34-23)19-30(27)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-26H,18-19H2/t23-,24-,25-,29+/m1/s1
InChIKeyMZUNZSJTBGUKTH-IKOOFXLXSA-N
MW451.52 g/mol
LogP4.30
Rot. Bonds6

About benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 100821587) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID100821587
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namebenzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C29H25NO4/c31-27-25-24(28(32)33-18-20-10-4-1-5-11-20)23-16-17-29(25,34-23)19-30(27)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-26H,18-19H2/t23-,24-,25-,29+/m1/s1
InChIKeyMZUNZSJTBGUKTH-IKOOFXLXSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,5R,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714764
ethyl (5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654067
propyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100809892
propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100809893
benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 906932
benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555900
ethyl (1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350464
benzyl (1R,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713986
benzyl (1R,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713985
benzyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1002223
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729
propyl (1R,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98144193

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 100821587) is benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is MZUNZSJTBGUKTH-IKOOFXLXSA-N. The full InChI is InChI=1S/C29H25NO4/c31-27-25-24(28(32)33-18-20-10-4-1-5-11-20)23-16-17-29(25,34-23)19-30(27)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-26H,18-19H2/t23-,24-,25-,29+/m1/s1.
What are the key properties of benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 100821587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).