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

C16H25NO2 — CID 12957576

IUPACmethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)17(11-10-12)14(18)19-7/h8-11H,1-7H3
InChIKeyIOFZHSPORUWTQV-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.48
Rot. Bonds

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

methyl 2,5-ditert-butylazepine-1-carboxylate (PubChem CID 12957576) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2,5-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-ditert-butylazepine-1-carboxylate
PubChem CID12957576
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)17(11-10-12)14(18)19-7/h8-11H,1-7H3
InChIKeyIOFZHSPORUWTQV-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

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
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
1-Tert-butyl-2-benzazepine-2-carboxylic acid
CID 151952000
Methyl 4-(tert-butyl)pyridine-1(2H)-carboxylate
CID 16216329
Ethyl 2-tert-butylazepine-1-carboxylate
CID 21821813
methyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 102216276

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-ditert-butylazepine-1-carboxylate?
The IUPAC name of methyl 2,5-ditert-butylazepine-1-carboxylate (CID 12957576) is methyl 2,5-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for methyl 2,5-ditert-butylazepine-1-carboxylate?
The canonical SMILES for methyl 2,5-ditert-butylazepine-1-carboxylate is COC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C.
What is the InChIKey of methyl 2,5-ditert-butylazepine-1-carboxylate?
The InChIKey is IOFZHSPORUWTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-15(2,3)12-8-9-13(16(4,5)6)17(11-10-12)14(18)19-7/h8-11H,1-7H3.
What are the key properties of methyl 2,5-ditert-butylazepine-1-carboxylate?
methyl 2,5-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 2,5-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 12957576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).