dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate

C20H23NO4 — CID 168646003

IUPACdimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)(C)C)C=CC=C1
InChIInChI=1S/C20H23NO4/c1-20(2,3)15-11-6-7-12-16(15)21-13-9-8-10-14(18(22)24-4)17(21)19(23)25-5/h6-13H,1-5H3
InChIKeyAHWOKJYEIPRLNO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.47
Rot. Bonds3

About dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646003) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646003
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namedimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)(C)C)C=CC=C1
InChIInChI=1S/C20H23NO4/c1-20(2,3)15-11-6-7-12-16(15)21-13-9-8-10-14(18(22)24-4)17(21)19(23)25-5/h6-13H,1-5H3
InChIKeyAHWOKJYEIPRLNO-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648116
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649821

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate (CID 168646003) is dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)(C)C)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is AHWOKJYEIPRLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)15-11-6-7-12-16(15)21-13-9-8-10-14(18(22)24-4)17(21)19(23)25-5/h6-13H,1-5H3.
What are the key properties of dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).