3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid

C13H21NO3 — CID 94547371

IUPAC3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
SMILESC=CCCC(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-2-3-6-12(15)14-9-4-5-11(10-14)7-8-13(16)17/h2,11H,1,3-10H2,(H,16,17)/t11-/m1/s1
InChIKeyXVOIZKSCWHIIPQ-LLVKDONJSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds6

About 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid

3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid (PubChem CID 94547371) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
PubChem CID94547371
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
SMILESC=CCCC(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-2-3-6-12(15)14-9-4-5-11(10-14)7-8-13(16)17/h2,11H,1,3-10H2,(H,16,17)/t11-/m1/s1
InChIKeyXVOIZKSCWHIIPQ-LLVKDONJSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]pent-4-en-1-one
CID 94547441
1-[(3S)-3-hydroxypiperidin-1-yl]pent-4-en-1-one
CID 107224564
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
3-[(3R)-1-[2-[(2R)-oxolan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124512411
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
3-[(3R)-1-[2-[(2R)-oxan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124517290
5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid (CID 94547371) is 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid is C=CCCC(=O)N1CCC[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid?
The InChIKey is XVOIZKSCWHIIPQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-6-12(15)14-9-4-5-11(10-14)7-8-13(16)17/h2,11H,1,3-10H2,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid?
3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 94547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).