3-(pyrrolidin-3-ylmethyl)but-3-enoic acid

C9H15NO2 — CID 117268358

IUPAC3-(pyrrolidin-3-ylmethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCNC1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12)4-8-2-3-10-6-8/h8,10H,1-6H2,(H,11,12)
InChIKeyPXTJIVXSLRBWAG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds4

About 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid

3-(pyrrolidin-3-ylmethyl)but-3-enoic acid (PubChem CID 117268358) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethyl)but-3-enoic acid
PubChem CID117268358
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(pyrrolidin-3-ylmethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCNC1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12)4-8-2-3-10-6-8/h8,10H,1-6H2,(H,11,12)
InChIKeyPXTJIVXSLRBWAG-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Pyrrolidinebutanoic acid
CID 44461888
(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid
CID 163469377
4-[(3-Methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964058
3-Pyrrolidin-3-ylbut-3-enoic acid
CID 117268247
3-Piperidin-4-ylbut-3-enoic acid
CID 117268302
3-[(1-Methylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268359
Methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate
CID 117268360
3-[(1-Ethylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268362
3-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268363
3-(Piperidin-4-ylmethyl)but-3-enoic acid
CID 117268414
3-Piperidin-3-ylbut-3-enoic acid
CID 117268470
3-Pyrrolidin-2-ylbut-3-enoic acid
CID 117268525

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid?
The IUPAC name of 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid (CID 117268358) is 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid?
The canonical SMILES for 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid is C=C(CC(=O)O)CC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid?
The InChIKey is PXTJIVXSLRBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(5-9(11)12)4-8-2-3-10-6-8/h8,10H,1-6H2,(H,11,12).
What are the key properties of 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid?
3-(pyrrolidin-3-ylmethyl)but-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethyl)but-3-enoic acid is sourced from PubChem (CID 117268358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).