2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid

C13H23NO2 — CID 174480501

IUPAC2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1(C)CCCN(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-6-10(11(15)16)13(4)8-7-9-14(5)12(13,2)3/h6,10H,1,7-9H2,2-5H3,(H,15,16)
InChIKeyZZAAGSVBNBGTOU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.38
Rot. Bonds3

About 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid

2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid (PubChem CID 174480501) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid
PubChem CID174480501
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1(C)CCCN(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-6-10(11(15)16)13(4)8-7-9-14(5)12(13,2)3/h6,10H,1,7-9H2,2-5H3,(H,15,16)
InChIKeyZZAAGSVBNBGTOU-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.38
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-methylpyrrolidine-2,2-dicarboxylic acid
CID 83669888
acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)
CID 175423936
1,2-dimethylpiperidine-2-carboxylic acid
CID 73440704
1,2,3,3-tetramethylpiperidine-2-carboxamide
CID 175521900
[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 141207857
1-but-3-en-2-yl-4-methylpiperidine-4-carboxylic acid
CID 63124469
(Z)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]amino]-3-methyldec-4-enoic acid
CID 143361633
methyl (2R)-2-(1-hydroxyethenyl)-1-methylpyrrolidine-2-carboxylate
CID 163529302
2-(1,2,2-trimethylcyclopentyl)pentanoic acid
CID 139578285
tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
CID 67314153
acetylene;[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 168910228
(2R)-1,2-dimethylazetidine-2-carboxylic acid;hydrochloride
CID 70559346

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid?
The IUPAC name of 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid (CID 174480501) is 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid.
What is the SMILES notation for 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid?
The canonical SMILES for 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid is C=CC(C(=O)O)C1(C)CCCN(C)C1(C)C.
What is the InChIKey of 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid?
The InChIKey is ZZAAGSVBNBGTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-10(11(15)16)13(4)8-7-9-14(5)12(13,2)3/h6,10H,1,7-9H2,2-5H3,(H,15,16).
What are the key properties of 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid?
2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid is sourced from PubChem (CID 174480501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).