3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid

C10H17NO2 — CID 117268251

IUPAC3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(CC)C1
InChIInChI=1S/C10H17NO2/c1-3-11-5-4-9(7-11)8(2)6-10(12)13/h9H,2-7H2,1H3,(H,12,13)
InChIKeyHFVHZIPCICJGIZ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds4

About 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid

3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid (PubChem CID 117268251) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid
PubChem CID117268251
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(CC)C1
InChIInChI=1S/C10H17NO2/c1-3-11-5-4-9(7-11)8(2)6-10(12)13/h9H,2-7H2,1H3,(H,12,13)
InChIKeyHFVHZIPCICJGIZ-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

(2S,3S,4R)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid
CID 129880566
(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid
CID 90428627
2-[3-(Diethylamino)propyl]pent-4-enoic acid
CID 90428630
(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
CID 137489748
2-[1-(2-Methylidenebutyl)pyrrolidin-3-yl]acetic acid
CID 66046223
3-(1-But-3-enoylpyrrolidin-3-yl)propanoic acid
CID 81715325
3-(1-Pent-4-enoylpyrrolidin-3-yl)propanoic acid
CID 81715414
3-[1-(3-Methylbut-2-enyl)pyrrolidin-3-yl]propanoic acid
CID 81718543
3-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]propanoic acid
CID 81718552
3-(1-Ethylpyrrolidin-3-yl)propanoic acid
CID 81718742
3-[1-(2-Methylpentyl)pyrrolidin-3-yl]propanoic acid
CID 81718852
3-(1-Prop-2-enylpyrrolidin-3-yl)propanoic acid
CID 81718858

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid?
The IUPAC name of 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid (CID 117268251) is 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCN(CC)C1.
What is the InChIKey of 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid?
The InChIKey is HFVHZIPCICJGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-11-5-4-9(7-11)8(2)6-10(12)13/h9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-(1-ethylpyrrolidin-3-yl)but-3-enoic acid?
3-(1-ethylpyrrolidin-3-yl)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-ethylpyrrolidin-3-yl)but-3-enoic acid is sourced from PubChem (CID 117268251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).