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

C12H20N2O3 — CID 76986932

IUPAC4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(N2CCOCC2)C1
InChIInChI=1S/C12H20N2O3/c15-12(16)2-1-4-13-5-3-11(10-13)14-6-8-17-9-7-14/h1-2,11H,3-10H2,(H,15,16)
InChIKeyMZPVIOGWVSQBSF-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.03
Rot. Bonds4

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

4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 76986932) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID76986932
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(N2CCOCC2)C1
InChIInChI=1S/C12H20N2O3/c15-12(16)2-1-4-13-5-3-11(10-13)14-6-8-17-9-7-14/h1-2,11H,3-10H2,(H,15,16)
InChIKeyMZPVIOGWVSQBSF-UHFFFAOYSA-N
XLogP0.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid (CID 76986932) is 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid is O=C(O)C=CCN1CCC(N2CCOCC2)C1.
What is the InChIKey of 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is MZPVIOGWVSQBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-12(16)2-1-4-13-5-3-11(10-13)14-6-8-17-9-7-14/h1-2,11H,3-10H2,(H,15,16).
What are the key properties of 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid?
4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76986932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).