dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate

C21H23NO4 — CID 130368600

IUPACdimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)C(C(=O)OC)C1c1ccc(N)cc1
InChIInChI=1S/C21H23NO4/c1-12-4-6-13(7-5-12)16-18(20(23)25-2)17(19(16)21(24)26-3)14-8-10-15(22)11-9-14/h4-11,16-19H,22H2,1-3H3
InChIKeyOEAIQYMLYCIAET-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.04
Rot. Bonds4

About dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate

dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 130368600) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID130368600
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namedimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)C(C(=O)OC)C1c1ccc(N)cc1
InChIInChI=1S/C21H23NO4/c1-12-4-6-13(7-5-12)16-18(20(23)25-2)17(19(16)21(24)26-3)14-8-10-15(22)11-9-14/h4-11,16-19H,22H2,1-3H3
InChIKeyOEAIQYMLYCIAET-UHFFFAOYSA-N
XLogP3.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl (1S,2S,3R)-2-(4-methylphenyl)-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 10637132
methyl 2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718711
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
trans-ethyl (1S,2S)-2-(4-methylphenyl)-3-trimethylsilylcyclopropane-1-carboxylate
CID 15191651
methanesulfonic acid;4-methylaniline
CID 175567140
methyl 2-methyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxylate
CID 130448245
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
ethyl acetate;4-methylaniline
CID 159639684

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate (CID 130368600) is dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate is COC(=O)C1C(c2ccc(C)cc2)C(C(=O)OC)C1c1ccc(N)cc1.
What is the InChIKey of dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is OEAIQYMLYCIAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12-4-6-13(7-5-12)16-18(20(23)25-2)17(19(16)21(24)26-3)14-8-10-15(22)11-9-14/h4-11,16-19H,22H2,1-3H3.
What are the key properties of dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate?
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 130368600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).