3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid

C16H19F2NO3 — CID 124701583

IUPAC3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO3/c17-13-5-3-12(8-14(13)18)9-15(20)19-7-1-2-11(10-19)4-6-16(21)22/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,21,22)/t11-/m1/s1
InChIKeyTYARPOXTBRLERC-LLVKDONJSA-N
MW311.33 g/mol
LogP2.61
Rot. Bonds5

About 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124701583) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
PubChem CID124701583
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO3/c17-13-5-3-12(8-14(13)18)9-15(20)19-7-1-2-11(10-19)4-6-16(21)22/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,21,22)/t11-/m1/s1
InChIKeyTYARPOXTBRLERC-LLVKDONJSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 167955546
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
CID 124700484
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid (CID 124701583) is 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is TYARPOXTBRLERC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-13-5-3-12(8-14(13)18)9-15(20)19-7-1-2-11(10-19)4-6-16(21)22/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,21,22)/t11-/m1/s1.
What are the key properties of 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124701583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).