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

C16H25NO2 — CID 12957575

IUPACmethyl 3,6-ditert-butylazepine-1-carboxylate
SMILESCOC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)11-17(10-12)14(18)19-7/h8-11H,1-7H3
InChIKeyMSWTYTMJHMEYGD-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.48
Rot. Bonds

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

methyl 3,6-ditert-butylazepine-1-carboxylate (PubChem CID 12957575) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3,6-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-ditert-butylazepine-1-carboxylate
PubChem CID12957575
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3,6-ditert-butylazepine-1-carboxylate
SMILESCOC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)11-17(10-12)14(18)19-7/h8-11H,1-7H3
InChIKeyMSWTYTMJHMEYGD-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
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 2,5-ditert-butylazepine-1-carboxylate
CID 134915596
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Methyl 2-benzazepine-2-carboxylate
CID 13811240
Methyl 3,6-di(propan-2-yl)azepine-1-carboxylate
CID 11776245
Methyl 3,6-dimethylazepine-1-carboxylate
CID 14927384
Methyl 4-(tert-butyl)pyridine-1(2H)-carboxylate
CID 16216329

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-ditert-butylazepine-1-carboxylate?
The IUPAC name of methyl 3,6-ditert-butylazepine-1-carboxylate (CID 12957575) is methyl 3,6-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for methyl 3,6-ditert-butylazepine-1-carboxylate?
The canonical SMILES for methyl 3,6-ditert-butylazepine-1-carboxylate is COC(=O)N1C=C(C(C)(C)C)C=CC(C(C)(C)C)=C1.
What is the InChIKey of methyl 3,6-ditert-butylazepine-1-carboxylate?
The InChIKey is MSWTYTMJHMEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)11-17(10-12)14(18)19-7/h8-11H,1-7H3.
What are the key properties of methyl 3,6-ditert-butylazepine-1-carboxylate?
methyl 3,6-ditert-butylazepine-1-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 12957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).