4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid

C10H15F2NO3 — CID 122108478

IUPAC4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1(C)CC1(F)F)CC(=O)O
InChIInChI=1S/C10H15F2NO3/c1-6(3-7(14)15)4-13-8(16)9(2)5-10(9,11)12/h6H,3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyQXOLVMJGKSZHPU-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.26
Rot. Bonds5

About 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid

4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid (PubChem CID 122108478) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
PubChem CID122108478
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Name4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1(C)CC1(F)F)CC(=O)O
InChIInChI=1S/C10H15F2NO3/c1-6(3-7(14)15)4-13-8(16)9(2)5-10(9,11)12/h6H,3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyQXOLVMJGKSZHPU-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Cyclopropylformamido)butanoic acid
CID 16777251
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
N-(cyclopropylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 21094635
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
4-(2,2-Difluorobutanoylamino)butanoic acid
CID 89018957
2-[(2,2,2-Trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
CID 89372992
N-propylcyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 138691852
(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid
CID 139295835
4-(2,2-Difluoropropylamino)-3-methylbutanoic acid
CID 144847250
(2S)-2-(cyclopropanecarbonylamino)-4,4,4-trifluoro-3,3-dimethylbutanoic acid
CID 151284405

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid (CID 122108478) is 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)C1(C)CC1(F)F)CC(=O)O.
What is the InChIKey of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is QXOLVMJGKSZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-6(3-7(14)15)4-13-8(16)9(2)5-10(9,11)12/h6H,3-5H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid?
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 235.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122108478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).