3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid

C9H14F2N2O3 — CID 116991152

IUPAC3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H14F2N2O3/c10-9(11)1-3-13(4-2-9)8(16)6(12)5-7(14)15/h6H,1-5,12H2,(H,14,15)
InChIKeyNVAHMYIDCIPTEZ-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.05
Rot. Bonds3

About 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid

3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 116991152) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid
PubChem CID116991152
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H14F2N2O3/c10-9(11)1-3-13(4-2-9)8(16)6(12)5-7(14)15/h6H,1-5,12H2,(H,14,15)
InChIKeyNVAHMYIDCIPTEZ-UHFFFAOYSA-N
XLogP0.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid (CID 116991152) is 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is NVAHMYIDCIPTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c10-9(11)1-3-13(4-2-9)8(16)6(12)5-7(14)15/h6H,1-5,12H2,(H,14,15).
What are the key properties of 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid?
3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 236.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,4-difluoropiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 116991152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).