3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid

C11H20F2N2O2 — CID 83993291

IUPAC3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid
SMILESCC1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C11H20F2N2O2/c1-8-4-9(14-5-10(12)13)7-15(6-8)3-2-11(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyULAJDYPWNFUIFG-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.03
Rot. Bonds6

About 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid

3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid (PubChem CID 83993291) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid
PubChem CID83993291
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid
SMILESCC1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C11H20F2N2O2/c1-8-4-9(14-5-10(12)13)7-15(6-8)3-2-11(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyULAJDYPWNFUIFG-UHFFFAOYSA-N
XLogP1.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Propan-2-ylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 23018851
1-(2-Methylpropyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 117604388
1-(3-Methylbutyl)piperazine;2,2,2-trifluoroacetic acid
CID 118367571
N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride
CID 157463921
acetic acid;2,2,2-trifluoro-N-(5-methylpiperidin-3-yl)acetamide
CID 162332561
3-[Methyl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334284
Ethane;3-[methyl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334356
3-[Methyl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334645
Ethane;3-[methyl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172335011
(2R)-1-methyl-2-propan-2-ylpiperazine;2,2,2-trifluoroacetic acid
CID 174213879
CID 175559346
CID 175559346
(3S)-6,6-dimethylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 176263014

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid (CID 83993291) is 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid is CC1CC(NCC(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid?
The InChIKey is ULAJDYPWNFUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-8-4-9(14-5-10(12)13)7-15(6-8)3-2-11(16)17/h8-10,14H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid?
3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 83993291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).