3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid

C14H23NO3 — CID 164641557

IUPAC3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
SMILESCCC=C(C)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C14H23NO3/c1-3-5-11(2)14(18)15-9-4-6-12(10-15)7-8-13(16)17/h5,12H,3-4,6-10H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyKWESVBLPUCYRIE-GFCCVEGCSA-N
MW253.34 g/mol
LogP2.45
Rot. Bonds5

About 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid

3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid (PubChem CID 164641557) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
PubChem CID164641557
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
SMILESCCC=C(C)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C14H23NO3/c1-3-5-11(2)14(18)15-9-4-6-12(10-15)7-8-13(16)17/h5,12H,3-4,6-10H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyKWESVBLPUCYRIE-GFCCVEGCSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 59745613
6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 66794675
(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid
CID 70584548
2-[1-[(E)-dec-2-enoyl]piperidin-4-yl]acetic acid
CID 72189030
3-[1-[(E)-dec-2-enoyl]piperidin-4-yl]propanoic acid
CID 89881557
2-(1-Dec-2-enoylpiperidin-4-yl)acetic acid
CID 123923519
3-(1-Dec-2-enoylpiperidin-4-yl)propanoic acid
CID 123960717
ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid
CID 170620634
1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 24702910
(3S)-1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 28200740
2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid
CID 54899517
3-[1-(3-Methylbut-2-enoyl)piperidin-4-yl]propanoic acid
CID 55049127

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid (CID 164641557) is 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid is CCC=C(C)C(=O)N1CCC[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid?
The InChIKey is KWESVBLPUCYRIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-11(2)14(18)15-9-4-6-12(10-15)7-8-13(16)17/h5,12H,3-4,6-10H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid?
3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.45, 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-methylpent-2-enoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 164641557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).