(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide

C10H19BrF2N2O2 — CID 146471848

IUPAC(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
SMILESBr.CN[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2N2O2.BrH/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);1H/t8-;/m0./s1
InChIKeyCMOWXTZSNXIUCH-QRPNPIFTSA-N
MW317.17 g/mol
LogP1.36
Rot. Bonds5

About (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide

(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide (PubChem CID 146471848) has the molecular formula C10H19BrF2N2O2 and a molecular weight of 317.17 g/mol. Its IUPAC name is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide.

Molecular Properties

Compound Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
PubChem CID146471848
Molecular FormulaC10H19BrF2N2O2
Molecular Weight317.17 g/mol
Exact Mass316.06
IUPAC Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
SMILESBr.CN[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2N2O2.BrH/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);1H/t8-;/m0./s1
InChIKeyCMOWXTZSNXIUCH-QRPNPIFTSA-N
XLogP1.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 116991252
(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
4-(3,3-Difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146471630
(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146517505
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146563103
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid
CID 146563110
(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid
CID 153322732
[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]-methylazanium
CID 153487000
(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
CID 155277757
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid;dihydrochloride
CID 170607213
4-(3,3-Difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
CID 175558583

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide?
The IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide (CID 146471848) is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide.
What is the SMILES notation for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide?
The canonical SMILES for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide is Br.CN[C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide?
The InChIKey is CMOWXTZSNXIUCH-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H18F2N2O2.BrH/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);1H/t8-;/m0./s1.
What are the key properties of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide?
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide has a molecular weight of 317.17 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide is sourced from PubChem (CID 146471848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).