4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid

C12H19NO3 — CID 102402490

IUPAC4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
SMILESC=CC[C@@H]1CCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-5-10-6-3-4-9-13(10)11(14)7-8-12(15)16/h2,10H,1,3-9H2,(H,15,16)/t10-/m1/s1
InChIKeyFDZMLLLDHKNNOY-SNVBAGLBSA-N
MW225.29 g/mol
LogP1.81
Rot. Bonds5

About 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid

4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid (PubChem CID 102402490) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
PubChem CID102402490
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
SMILESC=CC[C@@H]1CCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-5-10-6-3-4-9-13(10)11(14)7-8-12(15)16/h2,10H,1,3-9H2,(H,15,16)/t10-/m1/s1
InChIKeyFDZMLLLDHKNNOY-SNVBAGLBSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.81
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

ethane;1-(2-prop-2-enylpiperidin-1-yl)pent-4-en-1-one
CID 168982127
1-(2-prop-2-enylazepan-1-yl)propan-1-one
CID 56945571
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
1-[(2S)-2-prop-2-enylpiperidin-1-yl]ethanone
CID 93476405
1-(2-prop-2-enylpiperidin-1-yl)ethanone
CID 11116438
(2S)-2-prop-2-enylpyrrolidine-1-carboxylic acid
CID 175456128
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
amino (2R)-2-prop-2-enylazepane-1-carboxylate
CID 142113387
4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129323090
1-(2-ethylpiperidin-1-yl)pent-4-en-1-one
CID 137321053
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid (CID 102402490) is 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid is C=CC[C@@H]1CCCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid?
The InChIKey is FDZMLLLDHKNNOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-5-10-6-3-4-9-13(10)11(14)7-8-12(15)16/h2,10H,1,3-9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid?
4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 102402490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).