dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate

C25H31NO4 — CID 167239709

IUPACdibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
SMILESCN1CC(C)(C(=O)OCc2ccccc2)CCC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H31NO4/c1-24(22(27)29-16-20-10-6-4-7-11-20)14-15-25(2,19-26(3)18-24)23(28)30-17-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyABASEVLWAAVBOV-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.21
Rot. Bonds6

About dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate

dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate (PubChem CID 167239709) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
PubChem CID167239709
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namedibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
SMILESCN1CC(C)(C(=O)OCc2ccccc2)CCC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H31NO4/c1-24(22(27)29-16-20-10-6-4-7-11-20)14-15-25(2,19-26(3)18-24)23(28)30-17-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyABASEVLWAAVBOV-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 21050575
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benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
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CID 167189234
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl acetate
CID 8785
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
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4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid
CID 175788553

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate?
The IUPAC name of dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate (CID 167239709) is dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate.
What is the SMILES notation for dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate?
The canonical SMILES for dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate is CN1CC(C)(C(=O)OCc2ccccc2)CCC(C)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate?
The InChIKey is ABASEVLWAAVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(22(27)29-16-20-10-6-4-7-11-20)14-15-25(2,19-26(3)18-24)23(28)30-17-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3.
What are the key properties of dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate?
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate is sourced from PubChem (CID 167239709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).