tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate

C10H16N2O3 — CID 163971838

IUPACtert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=NC(=O)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-11-8(13)7-12/h5H,4,6-7H2,1-3H3
InChIKeySQQQSERNPKRRKX-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate

tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate (PubChem CID 163971838) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
PubChem CID163971838
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=NC(=O)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-11-8(13)7-12/h5H,4,6-7H2,1-3H3
InChIKeySQQQSERNPKRRKX-UHFFFAOYSA-N
XLogP1.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141313728
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate (CID 163971838) is tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=NC(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate?
The InChIKey is SQQQSERNPKRRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-4-5-11-8(13)7-12/h5H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate?
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate is sourced from PubChem (CID 163971838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).