dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate

C21H24N2O6 — CID 168646080

IUPACdimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OC(C)(C)C)cc2)C=CC=C1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22-14-9-11-15(12-10-14)23-13-7-6-8-16(18(24)27-4)17(23)19(25)28-5/h6-13H,1-5H3,(H,22,26)
InChIKeyADJFJKVZLYBMMG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.52
Rot. Bonds4

About dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646080) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
PubChem CID168646080
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namedimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OC(C)(C)C)cc2)C=CC=C1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22-14-9-11-15(12-10-14)23-13-7-6-8-16(18(24)27-4)17(23)19(25)28-5/h6-13H,1-5H3,(H,22,26)
InChIKeyADJFJKVZLYBMMG-UHFFFAOYSA-N
XLogP3.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168650210
dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647513
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate (CID 168646080) is dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OC(C)(C)C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ADJFJKVZLYBMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22-14-9-11-15(12-10-14)23-13-7-6-8-16(18(24)27-4)17(23)19(25)28-5/h6-13H,1-5H3,(H,22,26).
What are the key properties of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).