dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate

C16H17F3O4 — CID 102340391

IUPACdimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H17F3O4/c1-9-4-6-10(7-5-9)11-8-12(16(17,18)19)15(11,13(20)22-2)14(21)23-3/h4-7,11-12H,8H2,1-3H3/t11?,12-/m0/s1
InChIKeyTYTIOKXMHJGQPF-KIYNQFGBSA-N
MW330.30 g/mol
LogP2.99
Rot. Bonds3

About dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate

dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate (PubChem CID 102340391) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
PubChem CID102340391
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Namedimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H17F3O4/c1-9-4-6-10(7-5-9)11-8-12(16(17,18)19)15(11,13(20)22-2)14(21)23-3/h4-7,11-12H,8H2,1-3H3/t11?,12-/m0/s1
InChIKeyTYTIOKXMHJGQPF-KIYNQFGBSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013
methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
CID 135001322
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate
CID 15309063

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate (CID 102340391) is dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccc(C)cc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is TYTIOKXMHJGQPF-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-9-4-6-10(7-5-9)11-8-12(16(17,18)19)15(11,13(20)22-2)14(21)23-3/h4-7,11-12H,8H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 330.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 102340391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).