3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid

C10H17NO2 — CID 117268359

IUPAC3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCN(C)C1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13)5-9-3-4-11(2)7-9/h9H,1,3-7H2,2H3,(H,12,13)
InChIKeyPQHXSTSZBAUIRR-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds4

About 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid

3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid (PubChem CID 117268359) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid
PubChem CID117268359
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCN(C)C1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13)5-9-3-4-11(2)7-9/h9H,1,3-7H2,2H3,(H,12,13)
InChIKeyPQHXSTSZBAUIRR-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
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

2-Methylidene-4-(1-methyl-5-oxopyrrolidin-3-yl)butanoic acid
CID 53691886
(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
CID 137489748
3-[1-(2-Methylidenebutyl)pyrrolidin-3-yl]propanoic acid
CID 81719020
4-(1-Methylpyrrolidin-3-yl)butanoic acid
CID 84047174
3-[1-(3-Methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid
CID 114473227
3-Methyl-4-(1-methylpyrrolidin-3-yl)butanoic acid
CID 116926815
3-(1-Methylpyrrolidin-3-yl)but-3-enoic acid
CID 117268248
3-(1-Ethylpyrrolidin-3-yl)but-3-enoic acid
CID 117268251
3-(1-Propan-2-ylpyrrolidin-3-yl)but-3-enoic acid
CID 117268252
3-(1-Methylpiperidin-4-yl)but-3-enoic acid
CID 117268303
3-(1-Ethylpiperidin-4-yl)but-3-enoic acid
CID 117268306
3-(Pyrrolidin-3-ylmethyl)but-3-enoic acid
CID 117268358

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid (CID 117268359) is 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid is C=C(CC(=O)O)CC1CCN(C)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The InChIKey is PQHXSTSZBAUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(6-10(12)13)5-9-3-4-11(2)7-9/h9H,1,3-7H2,2H3,(H,12,13).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid?
3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoic acid is sourced from PubChem (CID 117268359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).