3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid

C14H18F3NO3 — CID 174161949

IUPAC3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21)
InChIKeyYHXGAOWAEDMIQS-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.15
Rot. Bonds4

About 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid

3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid (PubChem CID 174161949) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
PubChem CID174161949
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21)
InChIKeyYHXGAOWAEDMIQS-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid (CID 174161949) is 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid is CC(C)C(C(=O)O)N(C)C(=O)C1CC(C#CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
The InChIKey is YHXGAOWAEDMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-8(2)11(13(20)21)18(3)12(19)10-6-9(7-10)4-5-14(15,16)17/h8-11H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid?
3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 174161949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).