(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid

C9H16F2N2O2 — CID 142490903

IUPAC(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
SMILESN[C@@H](CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H16F2N2O2/c10-9(11)2-5-13(6-3-9)4-1-7(12)8(14)15/h7H,1-6,12H2,(H,14,15)/t7-/m0/s1
InChIKeyCQPWDCWBOWRMIJ-ZETCQYMHSA-N
MW222.23 g/mol
LogP0.52
Rot. Bonds4

About (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid

(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid (PubChem CID 142490903) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
PubChem CID142490903
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
SMILESN[C@@H](CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H16F2N2O2/c10-9(11)2-5-13(6-3-9)4-1-7(12)8(14)15/h7H,1-6,12H2,(H,14,15)/t7-/m0/s1
InChIKeyCQPWDCWBOWRMIJ-ZETCQYMHSA-N
XLogP0.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid (CID 142490903) is (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid is N[C@@H](CCN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid?
The InChIKey is CQPWDCWBOWRMIJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c10-9(11)2-5-13(6-3-9)4-1-7(12)8(14)15/h7H,1-6,12H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid?
(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid has a molecular weight of 222.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid is sourced from PubChem (CID 142490903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).