dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate

C21H24N2O5 — CID 134833265

IUPACdibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-14-19-12-7-13-22(20(25)27-15-17-8-3-1-4-9-17)23(19)21(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,24H,7,12-16H2/t19-/m1/s1
InChIKeyMNGHNVCTGMLRGR-LJQANCHMSA-N
MW384.43 g/mol
LogP3.33
Rot. Bonds5

About dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate

dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate (PubChem CID 134833265) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate
PubChem CID134833265
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-14-19-12-7-13-22(20(25)27-15-17-8-3-1-4-9-17)23(19)21(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,24H,7,12-16H2/t19-/m1/s1
InChIKeyMNGHNVCTGMLRGR-LJQANCHMSA-N
XLogP3.33
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate?
The IUPAC name of dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate (CID 134833265) is dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate is O=C(OCc1ccccc1)N1CCC[C@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate?
The InChIKey is MNGHNVCTGMLRGR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-14-19-12-7-13-22(20(25)27-15-17-8-3-1-4-9-17)23(19)21(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,24H,7,12-16H2/t19-/m1/s1.
What are the key properties of dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate?
dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3R)-3-(hydroxymethyl)diazinane-1,2-dicarboxylate is sourced from PubChem (CID 134833265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).