tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate

C12H18N2O3 — CID 171640499

IUPACtert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(=CC#N)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-6-7-16-9-10(8-14)4-5-13/h4H,6-9H2,1-3H3
InChIKeyGNNYKTJRBXMUSG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.70
Rot. Bonds

About tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate

tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate (PubChem CID 171640499) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
PubChem CID171640499
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(=CC#N)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-6-7-16-9-10(8-14)4-5-13/h4H,6-9H2,1-3H3
InChIKeyGNNYKTJRBXMUSG-UHFFFAOYSA-N
XLogP1.70
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050
tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
CID 23138876
tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
CID 68522276
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
CID 162217455
tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57447316
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 69037044
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate (CID 171640499) is tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(=CC#N)C1.
What is the InChIKey of tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate?
The InChIKey is GNNYKTJRBXMUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-6-7-16-9-10(8-14)4-5-13/h4H,6-9H2,1-3H3.
What are the key properties of tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171640499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).