3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid

C18H25NO3 — CID 120606666

IUPAC3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
SMILESCCC(C(=O)N1CCCCC1CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-16(14-8-4-3-5-9-14)18(22)19-13-7-6-10-15(19)11-12-17(20)21/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,21)
InChIKeyJVDZZSQTBHIWIR-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.43
Rot. Bonds6

About 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid

3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid (PubChem CID 120606666) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
PubChem CID120606666
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
SMILESCCC(C(=O)N1CCCCC1CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-16(14-8-4-3-5-9-14)18(22)19-13-7-6-10-15(19)11-12-17(20)21/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,21)
InChIKeyJVDZZSQTBHIWIR-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63396407
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120607621
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
3-[(2R)-1-[(2S)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124689702
3-[(2R)-1-[(2R)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124690812
3-[1-(3-amino-2-methylpropanoyl)piperidin-2-yl]propanoic acid
CID 62668947
3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
CID 124701197
3-[(2R)-1-[(3R)-3-acetamido-3-phenylpropanoyl]piperidin-2-yl]propanoic acid
CID 124682286
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
2-chloro-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 43245490
3-[1-(phenylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62217135
3-[1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 122111368

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid (CID 120606666) is 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid is CCC(C(=O)N1CCCCC1CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid?
The InChIKey is JVDZZSQTBHIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-16(14-8-4-3-5-9-14)18(22)19-13-7-6-10-15(19)11-12-17(20)21/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,21).
What are the key properties of 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid?
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 120606666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).