ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one

C22H42N4O6 — CID 159427578

IUPACditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one
SMILESC.CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C(=O)C1.CN1CCCNCC1=O
InChIInChI=1S/C15H26N2O5.C6H12N2O.CH4/c1-14(2,3)21-12(19)16-8-7-9-17(11(18)10-16)13(20)22-15(4,5)6;1-8-4-2-3-7-5-6(8)9;/h7-10H2,1-6H3;7H,2-5H2,1H3;1H4
InChIKeyLQOGQJURGYCNIQ-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.47
Rot. Bonds

About ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one

ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one (PubChem CID 159427578) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Nameditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one
PubChem CID159427578
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Nameditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one
SMILESC.CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C(=O)C1.CN1CCCNCC1=O
InChIInChI=1S/C15H26N2O5.C6H12N2O.CH4/c1-14(2,3)21-12(19)16-8-7-9-17(11(18)10-16)13(20)22-15(4,5)6;1-8-4-2-3-7-5-6(8)9;/h7-10H2,1-6H3;7H,2-5H2,1H3;1H4
InChIKeyLQOGQJURGYCNIQ-UHFFFAOYSA-N
XLogP2.47
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one with MolForge

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Related Compounds

1-methyl-4-(2-methyl-2-piperazin-1-ylpropanoyl)-1,4-diazepan-2-one
CID 102888939
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
CID 102847813
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
CID 10584737

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one?
The IUPAC name of ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one (CID 159427578) is ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one?
The canonical SMILES for ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one is C.CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C(=O)C1.CN1CCCNCC1=O.
What is the InChIKey of ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one?
The InChIKey is LQOGQJURGYCNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5.C6H12N2O.CH4/c1-14(2,3)21-12(19)16-8-7-9-17(11(18)10-16)13(20)22-15(4,5)6;1-8-4-2-3-7-5-6(8)9;/h7-10H2,1-6H3;7H,2-5H2,1H3;1H4.
What are the key properties of ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one?
ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one has a molecular weight of 458.60 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-oxo-1,4-diazepane-1,4-dicarboxylate;methane;1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 159427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).