3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid

C10H14F3NO4 — CID 171799010

IUPAC3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC1(O)CC(C(=O)O)(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c1-8(18)4-9(5-8,7(16)17)6(15)14-3-2-10(11,12)13/h18H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHZFMSSLBKWHPSK-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.67
Rot. Bonds4

About 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid

3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 171799010) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID171799010
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC1(O)CC(C(=O)O)(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c1-8(18)4-9(5-8,7(16)17)6(15)14-3-2-10(11,12)13/h18H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHZFMSSLBKWHPSK-UHFFFAOYSA-N
XLogP0.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid (CID 171799010) is 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid is CC1(O)CC(C(=O)O)(C(=O)NCCC(F)(F)F)C1.
What is the InChIKey of 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is HZFMSSLBKWHPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-8(18)4-9(5-8,7(16)17)6(15)14-3-2-10(11,12)13/h18H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171799010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).