tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate

C17H24N2O3 — CID 170905720

IUPACtert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC(=O)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-9-18(12-15(20)13-19)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyLDMIXPKRAQXTFJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate (PubChem CID 170905720) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
PubChem CID170905720
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC(=O)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-9-18(12-15(20)13-19)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyLDMIXPKRAQXTFJ-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
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CID 118992843
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
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CID 174177335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate (CID 170905720) is tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC(=O)C1.
What is the InChIKey of tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is LDMIXPKRAQXTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-9-18(12-15(20)13-19)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170905720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).