ethyl 3,6-ditert-butylazepine-1-carboxylate

C17H27NO2 — CID 12884771

IUPACethyl 3,6-ditert-butylazepine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C17H27NO2/c1-8-20-15(19)18-11-13(16(2,3)4)9-10-14(12-18)17(5,6)7/h9-12H,8H2,1-7H3
InChIKeyZIOKYIHDCDOIJF-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.87
Rot. Bonds1

About ethyl 3,6-ditert-butylazepine-1-carboxylate

ethyl 3,6-ditert-butylazepine-1-carboxylate (PubChem CID 12884771) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 3,6-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-ditert-butylazepine-1-carboxylate
PubChem CID12884771
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 3,6-ditert-butylazepine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C17H27NO2/c1-8-20-15(19)18-11-13(16(2,3)4)9-10-14(12-18)17(5,6)7/h9-12H,8H2,1-7H3
InChIKeyZIOKYIHDCDOIJF-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3,6-ditert-butylazepine-1-carboxylate
CID 12957575
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
Cyclopropylmethyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822846
Tert-butyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822847
Ethyl 3,6-dimethylazepine-1-carboxylate
CID 86001822
Ethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915596
Cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915754
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
Ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate
CID 70400076
ethyl 9H-cyclopenta[i][3]benzazepine-3-carboxylate
CID 141763761
Methyl 3,6-di(propan-2-yl)azepine-1-carboxylate
CID 11776245
Ethyl 3,4-dimethylazepine-1-carboxylate
CID 21821151

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-ditert-butylazepine-1-carboxylate?
The IUPAC name of ethyl 3,6-ditert-butylazepine-1-carboxylate (CID 12884771) is ethyl 3,6-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for ethyl 3,6-ditert-butylazepine-1-carboxylate?
The canonical SMILES for ethyl 3,6-ditert-butylazepine-1-carboxylate is CCOC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1.
What is the InChIKey of ethyl 3,6-ditert-butylazepine-1-carboxylate?
The InChIKey is ZIOKYIHDCDOIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-8-20-15(19)18-11-13(16(2,3)4)9-10-14(12-18)17(5,6)7/h9-12H,8H2,1-7H3.
What are the key properties of ethyl 3,6-ditert-butylazepine-1-carboxylate?
ethyl 3,6-ditert-butylazepine-1-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 12884771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).