tert-butyl 6H-1,4-diazepine-5-carboxylate

C10H14N2O2 — CID 176895993

IUPACtert-butyl 6H-1,4-diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC=CN=CC1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)8-4-5-11-6-7-12-8/h5-7H,4H2,1-3H3
InChIKeyKBWIPSGFVYSPNK-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl 6H-1,4-diazepine-5-carboxylate

tert-butyl 6H-1,4-diazepine-5-carboxylate (PubChem CID 176895993) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is tert-butyl 6H-1,4-diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6H-1,4-diazepine-5-carboxylate
PubChem CID176895993
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametert-butyl 6H-1,4-diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC=CN=CC1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)8-4-5-11-6-7-12-8/h5-7H,4H2,1-3H3
InChIKeyKBWIPSGFVYSPNK-UHFFFAOYSA-N
XLogP1.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 9H-1,4-benzodiazepine-8-carboxylate
CID 162005125
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 7H-pyrazolo[4,3-b]pyridine-6-carboxylate
CID 162368596
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
CID 154666888
tert-butyl 3-hydroxy-2,3-dihydroazete-4-carboxylate
CID 68733064
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 1,6-dihydropyridazine-5-carboxylate
CID 169099915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6H-1,4-diazepine-5-carboxylate?
The IUPAC name of tert-butyl 6H-1,4-diazepine-5-carboxylate (CID 176895993) is tert-butyl 6H-1,4-diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 6H-1,4-diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 6H-1,4-diazepine-5-carboxylate is CC(C)(C)OC(=O)C1=NC=CN=CC1.
What is the InChIKey of tert-butyl 6H-1,4-diazepine-5-carboxylate?
The InChIKey is KBWIPSGFVYSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)8-4-5-11-6-7-12-8/h5-7H,4H2,1-3H3.
What are the key properties of tert-butyl 6H-1,4-diazepine-5-carboxylate?
tert-butyl 6H-1,4-diazepine-5-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6H-1,4-diazepine-5-carboxylate is sourced from PubChem (CID 176895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).