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

C16H17F3O4 — CID 102366013

IUPACtrans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C(F)(F)F)C[C@H]1c1ccc(C)cc1
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-RYUDHWBXSA-N
MW330.30 g/mol
LogP2.99
Rot. Bonds3

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

trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate (PubChem CID 102366013) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
PubChem CID102366013
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nametrans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C(F)(F)F)C[C@H]1c1ccc(C)cc1
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-RYUDHWBXSA-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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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate (CID 102366013) is trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C(F)(F)F)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is TYTIOKXMHJGQPF-RYUDHWBXSA-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 trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate?
trans-dimethyl (2S,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 trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 102366013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).