4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid

C12H20N2O2 — CID 76986901

IUPAC4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(N2CCCC2)C1
InChIInChI=1S/C12H20N2O2/c15-12(16)4-3-6-13-9-5-11(10-13)14-7-1-2-8-14/h3-4,11H,1-2,5-10H2,(H,15,16)
InChIKeyAJANHKAIFBDAHC-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.80
Rot. Bonds4

About 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid

4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 76986901) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID76986901
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(N2CCCC2)C1
InChIInChI=1S/C12H20N2O2/c15-12(16)4-3-6-13-9-5-11(10-13)14-7-1-2-8-14/h3-4,11H,1-2,5-10H2,(H,15,16)
InChIKeyAJANHKAIFBDAHC-UHFFFAOYSA-N
XLogP0.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749
(E)-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79930721
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
CID 79896700
(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79937996
3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76986836
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
3-hydroxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 82770774
3-(3-piperidin-1-ylpyrrolidin-1-yl)propanamide
CID 63171229
1-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 77081809

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid (CID 76986901) is 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid is O=C(O)C=CCN1CCC(N2CCCC2)C1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is AJANHKAIFBDAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(16)4-3-6-13-9-5-11(10-13)14-7-1-2-8-14/h3-4,11H,1-2,5-10H2,(H,15,16).
What are the key properties of 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76986901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).