5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate

C22H24N2O5 — CID 102445544

IUPAC5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CC[C@@H]3CN(C(=O)OCc4ccccc4)[C@@H]([C@@H]31)[C@@H](c1ccco1)N2
InChIInChI=1S/C22H24N2O5/c1-27-20(25)22-10-9-15-12-24(21(26)29-13-14-6-3-2-4-7-14)19(17(15)22)18(23-22)16-8-5-11-28-16/h2-8,11,15,17-19,23H,9-10,12-13H2,1H3/t15-,17-,18-,19+,22-/m1/s1
InChIKeyLHVMCQHRZMYHPI-SDLUEBNPSA-N
MW396.44 g/mol
LogP2.88
Rot. Bonds4

About 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate

5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate (PubChem CID 102445544) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate
PubChem CID102445544
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CC[C@@H]3CN(C(=O)OCc4ccccc4)[C@@H]([C@@H]31)[C@@H](c1ccco1)N2
InChIInChI=1S/C22H24N2O5/c1-27-20(25)22-10-9-15-12-24(21(26)29-13-14-6-3-2-4-7-14)19(17(15)22)18(23-22)16-8-5-11-28-16/h2-8,11,15,17-19,23H,9-10,12-13H2,1H3/t15-,17-,18-,19+,22-/m1/s1
InChIKeyLHVMCQHRZMYHPI-SDLUEBNPSA-N
XLogP2.88
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 14523421
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
methyl (3S,4R)-3-amino-4-(furan-2-yl)-1-methylpyrrolidine-3-carboxylate
CID 101485192
benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate (CID 102445544) is 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate is COC(=O)[C@@]12CC[C@@H]3CN(C(=O)OCc4ccccc4)[C@@H]([C@@H]31)[C@@H](c1ccco1)N2.
What is the InChIKey of 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate?
The InChIKey is LHVMCQHRZMYHPI-SDLUEBNPSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-20(25)22-10-9-15-12-24(21(26)29-13-14-6-3-2-4-7-14)19(17(15)22)18(23-22)16-8-5-11-28-16/h2-8,11,15,17-19,23H,9-10,12-13H2,1H3/t15-,17-,18-,19+,22-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate?
5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (1R,3S,4S,7S,10R)-3-(furan-2-yl)-2,5-diazatricyclo[5.2.1.04,10]decane-1,5-dicarboxylate is sourced from PubChem (CID 102445544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).