tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate

C12H22N2O3 — CID 169181220

IUPACtert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)NC1C
InChIInChI=1S/C12H22N2O3/c1-8-6-14(7-10(15)13-9(8)2)11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyBWTMHDAJXGYJIF-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.38
Rot. Bonds

About tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate

tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 169181220) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID169181220
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)NC1C
InChIInChI=1S/C12H22N2O3/c1-8-6-14(7-10(15)13-9(8)2)11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyBWTMHDAJXGYJIF-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (3S)-3-methyl-5-sulfanylidenepiperazine-1-carboxylate
CID 149061664
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopiperazine-1-carboxylate
CID 170904003
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3,5-dioxopiperazine-1-carboxylate;methanol;piperazine-2,6-dione
CID 160911795
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate (CID 169181220) is tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(=O)NC1C.
What is the InChIKey of tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is BWTMHDAJXGYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8-6-14(7-10(15)13-9(8)2)11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 169181220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).