methyl 2,5-di(propan-2-yl)azepine-1-carboxylate

C14H21NO2 — CID 10376792

IUPACmethyl 2,5-di(propan-2-yl)azepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)C)=CC=C1C(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)15(9-8-12)14(16)17-5/h6-11H,1-5H3
InChIKeyADCJZMAWFDHKGN-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.70
Rot. Bonds2

About methyl 2,5-di(propan-2-yl)azepine-1-carboxylate

methyl 2,5-di(propan-2-yl)azepine-1-carboxylate (PubChem CID 10376792) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2,5-di(propan-2-yl)azepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-di(propan-2-yl)azepine-1-carboxylate
PubChem CID10376792
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2,5-di(propan-2-yl)azepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)C)=CC=C1C(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)15(9-8-12)14(16)17-5/h6-11H,1-5H3
InChIKeyADCJZMAWFDHKGN-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
Methyl 2,5-dimethylazepine-1-carboxylate
CID 14927383
ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate
CID 134892857
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
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
Methyl 6,7,8,9-tetrahydro-1H-1-benzazepine-1-carboxylate
CID 90470234
Methyl 2-benzazepine-2-carboxylate
CID 13811240
ethyl 2,3,4-trimethyl-l (4H)-pyridinecarboxylate
CID 86742392
Methyl 5,6-dihydroindole-1-carboxylate
CID 129208479

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-di(propan-2-yl)azepine-1-carboxylate?
The IUPAC name of methyl 2,5-di(propan-2-yl)azepine-1-carboxylate (CID 10376792) is methyl 2,5-di(propan-2-yl)azepine-1-carboxylate.
What is the SMILES notation for methyl 2,5-di(propan-2-yl)azepine-1-carboxylate?
The canonical SMILES for methyl 2,5-di(propan-2-yl)azepine-1-carboxylate is COC(=O)N1C=CC(C(C)C)=CC=C1C(C)C.
What is the InChIKey of methyl 2,5-di(propan-2-yl)azepine-1-carboxylate?
The InChIKey is ADCJZMAWFDHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)15(9-8-12)14(16)17-5/h6-11H,1-5H3.
What are the key properties of methyl 2,5-di(propan-2-yl)azepine-1-carboxylate?
methyl 2,5-di(propan-2-yl)azepine-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-di(propan-2-yl)azepine-1-carboxylate is sourced from PubChem (CID 10376792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).