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

C10H18F2N2O2 — CID 146563103

IUPAC(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
SMILESCN[C@@H](CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)2-5-14-6-3-10(11,12)4-7-14/h8,13H,2-7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyYEDLQCFNELHRCA-QMMMGPOBSA-N
MW236.26 g/mol
LogP0.78
Rot. Bonds5

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

(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid (PubChem CID 146563103) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
PubChem CID146563103
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
SMILESCN[C@@H](CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)2-5-14-6-3-10(11,12)4-7-14/h8,13H,2-7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyYEDLQCFNELHRCA-QMMMGPOBSA-N
XLogP0.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(piperidin-4-ylamino)propanoic acid
CID 54248522
2-Amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 116991252
(2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-2-carboxylic acid
CID 142490748
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 142490828
(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 142490903
(2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-2-carboxylic acid
CID 142490917
4-(3,3-Difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146471630
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
CID 146471848
4-(4,4-Difluoropiperidin-1-yl)pyrrolidine-2-carboxylic acid
CID 146517489
(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146517505
(2S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-2-carboxylic acid
CID 146517526
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid
CID 146563110

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid?
The IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid (CID 146563103) is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid is CN[C@@H](CCN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid?
The InChIKey is YEDLQCFNELHRCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)2-5-14-6-3-10(11,12)4-7-14/h8,13H,2-7H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid?
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid has a molecular weight of 236.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 146563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).