3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid

C11H19NO2 — CID 117268252

IUPAC3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C(C)C)C1
InChIInChI=1S/C11H19NO2/c1-8(2)12-5-4-10(7-12)9(3)6-11(13)14/h8,10H,3-7H2,1-2H3,(H,13,14)
InChIKeyJHNYVBGSLRTBCO-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds4

About 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid

3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid (PubChem CID 117268252) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid
PubChem CID117268252
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C(C)C)C1
InChIInChI=1S/C11H19NO2/c1-8(2)12-5-4-10(7-12)9(3)6-11(13)14/h8,10H,3-7H2,1-2H3,(H,13,14)
InChIKeyJHNYVBGSLRTBCO-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.75
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

(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
CID 137489748
3-[1-(3-Methylbutan-2-yl)pyrrolidin-3-yl]propanoic acid
CID 81718473
3-[1-(3-Methylbut-2-enyl)pyrrolidin-3-yl]propanoic acid
CID 81718543
3-[1-(3-Methylpentan-2-yl)pyrrolidin-3-yl]propanoic acid
CID 81718669
3-(1-Butan-2-ylpyrrolidin-3-yl)propanoic acid
CID 81718839
3-(1-Pentan-3-ylpyrrolidin-3-yl)propanoic acid
CID 81718843
3-[1-(2-Methylpentan-3-yl)pyrrolidin-3-yl]propanoic acid
CID 81718878
3-(1-Heptan-2-ylpyrrolidin-3-yl)propanoic acid
CID 81718949
3-[1-(2-Methylidenebutyl)pyrrolidin-3-yl]propanoic acid
CID 81719020
3-(1-Propan-2-ylpyrrolidin-3-yl)propanoic acid
CID 81719179
3-(1-Heptan-4-ylpyrrolidin-3-yl)propanoic acid
CID 81719375
3-[1-(5-Methylhexan-2-yl)pyrrolidin-3-yl]propanoic acid
CID 81719388

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid?
The IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid (CID 117268252) is 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCN(C(C)C)C1.
What is the InChIKey of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid?
The InChIKey is JHNYVBGSLRTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)12-5-4-10(7-12)9(3)6-11(13)14/h8,10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid?
3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoic acid is sourced from PubChem (CID 117268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).