ethyl 2,5-ditert-butylazepine-1-carboxylate

C17H27NO2 — CID 134915596

IUPACethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C17H27NO2/c1-8-20-15(19)18-12-11-13(16(2,3)4)9-10-14(18)17(5,6)7/h9-12H,8H2,1-7H3
InChIKeyQCZFJDPWZQWBKH-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.87
Rot. Bonds1

About ethyl 2,5-ditert-butylazepine-1-carboxylate

ethyl 2,5-ditert-butylazepine-1-carboxylate (PubChem CID 134915596) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 2,5-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-ditert-butylazepine-1-carboxylate
PubChem CID134915596
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C17H27NO2/c1-8-20-15(19)18-12-11-13(16(2,3)4)9-10-14(18)17(5,6)7/h9-12H,8H2,1-7H3
InChIKeyQCZFJDPWZQWBKH-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-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
7-Tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
CID 12793536
Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
Ethyl 2,5-dimethylazepine-1-carboxylate
CID 21821144
Cyclopropylmethyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822846
Tert-butyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822847
Cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915754
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
ethyl 2,3-diethyl-4H-pyridine-1-carboxylate
CID 57136732

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-ditert-butylazepine-1-carboxylate?
The IUPAC name of ethyl 2,5-ditert-butylazepine-1-carboxylate (CID 134915596) is ethyl 2,5-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for ethyl 2,5-ditert-butylazepine-1-carboxylate?
The canonical SMILES for ethyl 2,5-ditert-butylazepine-1-carboxylate is CCOC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C.
What is the InChIKey of ethyl 2,5-ditert-butylazepine-1-carboxylate?
The InChIKey is QCZFJDPWZQWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-8-20-15(19)18-12-11-13(16(2,3)4)9-10-14(18)17(5,6)7/h9-12H,8H2,1-7H3.
What are the key properties of ethyl 2,5-ditert-butylazepine-1-carboxylate?
ethyl 2,5-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 2,5-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 134915596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).