3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid

C12H18F3NO4 — CID 81046346

IUPAC3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-8(5-10(17)18)9-3-2-4-16(6-9)11(19)20-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyXPLYUTNNSLGHKR-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.51
Rot. Bonds4

About 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid

3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid (PubChem CID 81046346) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid
PubChem CID81046346
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-8(5-10(17)18)9-3-2-4-16(6-9)11(19)20-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyXPLYUTNNSLGHKR-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{1-[(Tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid
CID 71691535
3-((3S)-1-((tert-butoxy)carbonyl)piperidin-3-yl)propanoic acid
CID 1502091
3-[(3R)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]propanoic acid
CID 1502092
1-Boc-piperidin-3-yl-propionic acid
CID 2756824
2-[(3R,4S)-1-[(tert-butoxy)carbonyl]-3-cyclopropylpiperidin-4-yl]acetic acid
CID 155819711
3-[1-(2,2-Difluoro-1-methylcyclopropanecarbonyl)piperidin-3-yl]propanoic acid
CID 122108448
2-(1-Ethoxycarbonyl-3-fluoropiperidin-4-yl)acetic acid
CID 57845338
1-Fluorobutyl 3-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 67635392
3-[(3R)-1-tert-butoxycarbonyl-3-fluoro-3-piperidyl]propanoic acid
CID 97354656
3-(1-(tert-Butoxycarbonyl)-3-fluoropiperidin-3-yl)propanoic acid
CID 118798411
3-(3-Ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylic acid
CID 126721330
Tert-butyl 3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739377

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid (CID 81046346) is 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid?
The InChIKey is XPLYUTNNSLGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-8(5-10(17)18)9-3-2-4-16(6-9)11(19)20-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid?
3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid has a molecular weight of 297.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).