(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid

C11H21FN2O2 — CID 146517505

IUPAC(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
SMILESCN[C@@H](CCN1CCCC(C)(F)C1)C(=O)O
InChIInChI=1S/C11H21FN2O2/c1-11(12)5-3-6-14(8-11)7-4-9(13-2)10(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeySKHLZEDMSOJHOC-FTNKSUMCSA-N
MW232.30 g/mol
LogP0.87
Rot. Bonds5

About (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid

(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid (PubChem CID 146517505) has the molecular formula C11H21FN2O2 and a molecular weight of 232.30 g/mol. Its IUPAC name is (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
PubChem CID146517505
Molecular FormulaC11H21FN2O2
Molecular Weight232.30 g/mol
Exact Mass232.16
IUPAC Name(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
SMILESCN[C@@H](CCN1CCCC(C)(F)C1)C(=O)O
InChIInChI=1S/C11H21FN2O2/c1-11(12)5-3-6-14(8-11)7-4-9(13-2)10(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeySKHLZEDMSOJHOC-FTNKSUMCSA-N
XLogP0.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid?
The IUPAC name of (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid (CID 146517505) is (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid is CN[C@@H](CCN1CCCC(C)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid?
The InChIKey is SKHLZEDMSOJHOC-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H21FN2O2/c1-11(12)5-3-6-14(8-11)7-4-9(13-2)10(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid?
(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 146517505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).