benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO4 — CID 906932

IUPACbenzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O
InChIInChI=1S/C20H23NO4/c1-13(2)10-21-12-20-9-8-15(25-20)16(17(20)18(21)22)19(23)24-11-14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3/t15-,16-,17+,20-/m0/s1
InChIKeyGKLMCSNYELNRNL-LJCCNALRSA-N
MW341.41 g/mol
LogP2.17
Rot. Bonds5

About benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 906932) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID906932
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O
InChIInChI=1S/C20H23NO4/c1-13(2)10-21-12-20-9-8-15(25-20)16(17(20)18(21)22)19(23)24-11-14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3/t15-,16-,17+,20-/m0/s1
InChIKeyGKLMCSNYELNRNL-LJCCNALRSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

2-methylpropyl (1S,5R,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390706
methyl (1S,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306900
2-methylpropyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98144172
propan-2-yl (1S,5R,6R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1496650
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
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
pentyl (1S,5R,6R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2037304
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
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
benzyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4640154
benzyl (1R,5S,6S,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2013055
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of 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) is benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-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,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O.
What is the InChIKey of benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is GKLMCSNYELNRNL-LJCCNALRSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(2)10-21-12-20-9-8-15(25-20)16(17(20)18(21)22)19(23)24-11-14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3/t15-,16-,17+,20-/m0/s1.
What are the key properties of benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 906932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).