dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate

C24H24N2O6 — CID 57310710

IUPACdibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
SMILESCC1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@@H]3C(=O)N(C1C(=O)OCc1ccccc1)C32
InChIInChI=1S/C24H24N2O6/c1-15-19(23(28)30-13-16-8-4-2-5-9-16)26-20-18(32-15)12-25(21(20)22(26)27)24(29)31-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15?,18-,19?,20?,21+/m1/s1
InChIKeyBCFDIZCJFBOTLL-CPYWPURYSA-N
MW436.46 g/mol
LogP2.12
Rot. Bonds5

About dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate

dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate (PubChem CID 57310710) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
PubChem CID57310710
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namedibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
SMILESCC1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@@H]3C(=O)N(C1C(=O)OCc1ccccc1)C32
InChIInChI=1S/C24H24N2O6/c1-15-19(23(28)30-13-16-8-4-2-5-9-16)26-20-18(32-15)12-25(21(20)22(26)27)24(29)31-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15?,18-,19?,20?,21+/m1/s1
InChIKeyBCFDIZCJFBOTLL-CPYWPURYSA-N
XLogP2.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
CID 150120130
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The IUPAC name of dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate (CID 57310710) is dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate.
What is the SMILES notation for dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The canonical SMILES for dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate is CC1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@@H]3C(=O)N(C1C(=O)OCc1ccccc1)C32.
What is the InChIKey of dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
The InChIKey is BCFDIZCJFBOTLL-CPYWPURYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-15-19(23(28)30-13-16-8-4-2-5-9-16)26-20-18(32-15)12-25(21(20)22(26)27)24(29)31-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15?,18-,19?,20?,21+/m1/s1.
What are the key properties of dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate?
dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate is sourced from PubChem (CID 57310710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).