3-(1-methylpyrrolidin-2-yl)but-3-enoic acid

C9H15NO2 — CID 117268526

IUPAC3-(1-methylpyrrolidin-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCCN1C
InChIInChI=1S/C9H15NO2/c1-7(6-9(11)12)8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyFRDCCHWSQQIKBC-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.11
Rot. Bonds3

About 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid

3-(1-methylpyrrolidin-2-yl)but-3-enoic acid (PubChem CID 117268526) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)but-3-enoic acid
PubChem CID117268526
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(1-methylpyrrolidin-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCCN1C
InChIInChI=1S/C9H15NO2/c1-7(6-9(11)12)8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyFRDCCHWSQQIKBC-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.11
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

3-(3-Methylidenepyrrolidin-2-yl)propanoic acid
CID 145624367
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 16680384
2-(6-Pyrrolidin-1-ylcyclohexen-1-yl)propanoic acid
CID 20441903
2-[1-(2-Methylidenebutyl)pyrrolidin-2-yl]acetic acid
CID 66046461
3-[1-(2-Methylidenebutyl)piperidin-2-yl]propanoic acid
CID 66047166
3-(1-Prop-2-enylpyrrolidin-2-yl)propanoic acid
CID 117028635
2-[(1-Methylpyrrolidin-2-yl)methyl]prop-2-enoic acid
CID 117266935
2-[(1-Ethylpyrrolidin-2-yl)methyl]prop-2-enoic acid
CID 117266938
2-[(1-Propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoic acid
CID 117266939
3-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268363
3-Pyrrolidin-2-ylbut-3-enoic acid
CID 117268525
Methyl 3-(1-methylpyrrolidin-2-yl)but-3-enoate
CID 117268528

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid (CID 117268526) is 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCCN1C.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The InChIKey is FRDCCHWSQQIKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(6-9(11)12)8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
3-(1-methylpyrrolidin-2-yl)but-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)but-3-enoic acid is sourced from PubChem (CID 117268526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).