dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C27H27N3O4 — CID 118541813

IUPACdibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(CN(c3ccccc3)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O4/c31-26(33-19-21-10-4-1-5-11-21)29-24-16-25(18-28(17-24)23-14-8-3-9-15-23)30(29)27(32)34-20-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2
InChIKeyCTJGQVFGIMGZIE-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.84
Rot. Bonds5

About dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 118541813) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID118541813
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namedibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(CN(c3ccccc3)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O4/c31-26(33-19-21-10-4-1-5-11-21)29-24-16-25(18-28(17-24)23-14-8-3-9-15-23)30(29)27(32)34-20-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2
InChIKeyCTJGQVFGIMGZIE-UHFFFAOYSA-N
XLogP4.84
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541861
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate
CID 141050346
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 118541813) is dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is O=C(OCc1ccccc1)N1C2CC(CN(c3ccccc3)C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is CTJGQVFGIMGZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-26(33-19-21-10-4-1-5-11-21)29-24-16-25(18-28(17-24)23-14-8-3-9-15-23)30(29)27(32)34-20-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2.
What are the key properties of dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 118541813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).