methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate

C11H16F3NO4 — CID 171799007

IUPACmethyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCCC(F)(F)F)CC(C)(O)C1
InChIInChI=1S/C11H16F3NO4/c1-9(18)5-10(6-9,8(17)19-2)7(16)15-4-3-11(12,13)14/h18H,3-6H2,1-2H3,(H,15,16)
InChIKeyAMJLROJHFSMSHW-UHFFFAOYSA-N
MW283.25 g/mol
LogP0.76
Rot. Bonds4

About methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate

methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate (PubChem CID 171799007) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate
PubChem CID171799007
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namemethyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCCC(F)(F)F)CC(C)(O)C1
InChIInChI=1S/C11H16F3NO4/c1-9(18)5-10(6-9,8(17)19-2)7(16)15-4-3-11(12,13)14/h18H,3-6H2,1-2H3,(H,15,16)
InChIKeyAMJLROJHFSMSHW-UHFFFAOYSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
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 methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate (CID 171799007) is methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate is COC(=O)C1(C(=O)NCCC(F)(F)F)CC(C)(O)C1.
What is the InChIKey of methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate?
The InChIKey is AMJLROJHFSMSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-9(18)5-10(6-9,8(17)19-2)7(16)15-4-3-11(12,13)14/h18H,3-6H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate?
methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate has a molecular weight of 283.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 171799007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).