2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid

C10H16F2N2O3 — CID 175374465

IUPAC2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(N)(CC(=O)N1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C10H16F2N2O3/c1-9(13,8(16)17)6-7(15)14-4-2-10(11,12)3-5-14/h2-6,13H2,1H3,(H,16,17)
InChIKeyYAMAXAJBJWMXER-UHFFFAOYSA-N
MW250.24 g/mol
LogP0.44
Rot. Bonds3

About 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid

2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 175374465) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid
PubChem CID175374465
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(N)(CC(=O)N1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C10H16F2N2O3/c1-9(13,8(16)17)6-7(15)14-4-2-10(11,12)3-5-14/h2-6,13H2,1H3,(H,16,17)
InChIKeyYAMAXAJBJWMXER-UHFFFAOYSA-N
XLogP0.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid (CID 175374465) is 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid is CC(N)(CC(=O)N1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is YAMAXAJBJWMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c1-9(13,8(16)17)6-7(15)14-4-2-10(11,12)3-5-14/h2-6,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid?
2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 250.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,4-difluoropiperidin-1-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 175374465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).