3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid

C11H16F3NO3 — CID 106216688

IUPAC3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3/c1-9(2,3)6(8(17)18)7(16)15-10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXPVLPEVDXLFLHR-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.94
Rot. Bonds3

About 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid

3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid (PubChem CID 106216688) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid
PubChem CID106216688
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3/c1-9(2,3)6(8(17)18)7(16)15-10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXPVLPEVDXLFLHR-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid (CID 106216688) is 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid?
The InChIKey is XPVLPEVDXLFLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-9(2,3)6(8(17)18)7(16)15-10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid?
3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid has a molecular weight of 267.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]butanoic acid is sourced from PubChem (CID 106216688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).