[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium

C10H19F2N2O2+ — CID 153487000

IUPAC[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium
SMILESC[NH2+][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)3-6-14-5-2-4-10(11,12)7-14/h8,13H,2-7H2,1H3,(H,15,16)/p+1/t8-/m0/s1
InChIKeyZPOHXCPBNCLRLM-QMMMGPOBSA-O
MW237.27 g/mol
LogP-0.25
Rot. Bonds5

About [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium

[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium (PubChem CID 153487000) has the molecular formula C10H19F2N2O2+ and a molecular weight of 237.27 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium
PubChem CID153487000
Molecular FormulaC10H19F2N2O2+
Molecular Weight237.27 g/mol
Exact Mass237.14
IUPAC Name[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium
SMILESC[NH2+][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)3-6-14-5-2-4-10(11,12)7-14/h8,13H,2-7H2,1H3,(H,15,16)/p+1/t8-/m0/s1
InChIKeyZPOHXCPBNCLRLM-QMMMGPOBSA-O
XLogP-0.25
TPSA57.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146563103

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium?
The IUPAC name of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium (CID 153487000) is [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium.
What is the SMILES notation for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium?
The canonical SMILES for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium is C[NH2+][C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium?
The InChIKey is ZPOHXCPBNCLRLM-QMMMGPOBSA-O. The full InChI is InChI=1S/C10H18F2N2O2/c1-13-8(9(15)16)3-6-14-5-2-4-10(11,12)7-14/h8,13H,2-7H2,1H3,(H,15,16)/p+1/t8-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium?
[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium has a molecular weight of 237.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium is sourced from PubChem (CID 153487000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).