3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid

C9H15F2NO2 — CID 130669966

IUPAC3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)CCC1(F)F
InChIInChI=1S/C9H15F2NO2/c1-7-6-12(4-2-8(13)14)5-3-9(7,10)11/h7H,2-6H2,1H3,(H,13,14)
InChIKeyPAKDXBYXPJRTBK-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.44
Rot. Bonds3

About 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid

3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid (PubChem CID 130669966) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid
PubChem CID130669966
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)CCC1(F)F
InChIInChI=1S/C9H15F2NO2/c1-7-6-12(4-2-8(13)14)5-3-9(7,10)11/h7H,2-6H2,1H3,(H,13,14)
InChIKeyPAKDXBYXPJRTBK-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4,4-difluoroazepan-1-yl)propanoic acid
CID 115025049
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
3-(7-azaspiro[3.5]nonan-7-yl)propanoic acid
CID 126990330
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 7258532
3-(3-ethyl-4-oxopiperidin-1-yl)propanoic acid
CID 114509620
3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid;hydrochloride
CID 131089409
3-(4-hydroxy-3,3,4-trimethylpiperidin-1-yl)propanoic acid
CID 59393895
3-(2-azaspiro[4.5]decan-2-yl)propanoic acid
CID 119138157
1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pent-4-en-1-one
CID 125143336
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
N-cyclopropyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide
CID 72859408
3-[3-(1,1-difluoroethyl)piperidin-1-yl]propanoic acid
CID 121202511

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid?
The IUPAC name of 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid (CID 130669966) is 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid is CC1CN(CCC(=O)O)CCC1(F)F.
What is the InChIKey of 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid?
The InChIKey is PAKDXBYXPJRTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-7-6-12(4-2-8(13)14)5-3-9(7,10)11/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid?
3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-3-methylpiperidin-1-yl)propanoic acid is sourced from PubChem (CID 130669966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).