(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride

C9H18Cl2F2N2O2 — CID 170607213

IUPAC(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C9H16F2N2O2.2ClH/c10-9(11)3-1-4-13(6-9)5-2-7(12)8(14)15;;/h7H,1-6,12H2,(H,14,15);2*1H/t7-;;/m0../s1
InChIKeyGZZAAAZNQGQOEM-KLXURFKVSA-N
MW295.16 g/mol
LogP1.36
Rot. Bonds4

About (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride

(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride (PubChem CID 170607213) has the molecular formula C9H18Cl2F2N2O2 and a molecular weight of 295.16 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride
PubChem CID170607213
Molecular FormulaC9H18Cl2F2N2O2
Molecular Weight295.16 g/mol
Exact Mass294.07
IUPAC Name(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C9H16F2N2O2.2ClH/c10-9(11)3-1-4-13(6-9)5-2-7(12)8(14)15;;/h7H,1-6,12H2,(H,14,15);2*1H/t7-;;/m0../s1
InChIKeyGZZAAAZNQGQOEM-KLXURFKVSA-N
XLogP1.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.36
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-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride (CID 170607213) is (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride is Cl.Cl.N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride?
The InChIKey is GZZAAAZNQGQOEM-KLXURFKVSA-N. The full InChI is InChI=1S/C9H16F2N2O2.2ClH/c10-9(11)3-1-4-13(6-9)5-2-7(12)8(14)15;;/h7H,1-6,12H2,(H,14,15);2*1H/t7-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride?
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride has a molecular weight of 295.16 g/mol, XLogP of 1.36, 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-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride is sourced from PubChem (CID 170607213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).