ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate

C23H33NO5 — CID 134942076

IUPACditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H33NO5/c1-21(2,3)28-19(26)23(16-17-10-8-7-9-11-17)13-15-24(14-12-18(23)25)20(27)29-22(4,5)6/h7-11H,12-16H2,1-6H3
InChIKeyVENHMHXRRDRJBC-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.16
Rot. Bonds3

About ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate

ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate (PubChem CID 134942076) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
PubChem CID134942076
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nameditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H33NO5/c1-21(2,3)28-19(26)23(16-17-10-8-7-9-11-17)13-15-24(14-12-18(23)25)20(27)29-22(4,5)6/h7-11H,12-16H2,1-6H3
InChIKeyVENHMHXRRDRJBC-UHFFFAOYSA-N
XLogP4.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
CID 177321226

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate (CID 134942076) is ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is VENHMHXRRDRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-21(2,3)28-19(26)23(16-17-10-8-7-9-11-17)13-15-24(14-12-18(23)25)20(27)29-22(4,5)6/h7-11H,12-16H2,1-6H3.
What are the key properties of ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate?
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 134942076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).