(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid

C13H20N2O3 — CID 54876364

IUPAC(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H20N2O3/c16-12(5-6-13(17)18)15-9-3-4-11(10-15)14-7-1-2-8-14/h5-6,11H,1-4,7-10H2,(H,17,18)/b6-5+
InChIKeyWWGKHUPADCXFDF-AATRIKPKSA-N
MW252.31 g/mol
LogP0.71
Rot. Bonds3

About (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid

(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid (PubChem CID 54876364) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid
PubChem CID54876364
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H20N2O3/c16-12(5-6-13(17)18)15-9-3-4-11(10-15)14-7-1-2-8-14/h5-6,11H,1-4,7-10H2,(H,17,18)/b6-5+
InChIKeyWWGKHUPADCXFDF-AATRIKPKSA-N
XLogP0.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.71
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-oxo-4-piperidin-1-ylbut-2-enoic acid
CID 1678780
(2Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid
CID 1678778
4-Oxo-4-piperidin-1-ylbut-2-enoic acid
CID 3628257
(2E)-4-Oxo-4-(4-propylpiperazin-1-YL)but-2-enoic acid
CID 6049168
(Z)-4-[cyclopropyl-(1-propylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 20788722
(E)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 20795310
(Z)-4-(4-butylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 60009439
4-(4-Butylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 73710707
4-[4-(Dimethylamino)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 74883021
4-Oxo-4-(4-piperidin-1-ylpiperidin-1-yl)but-2-enoic acid
CID 76202048
4-Oxo-4-(4-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid
CID 76204263
(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid
CID 141258595

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid (CID 54876364) is (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is WWGKHUPADCXFDF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12(5-6-13(17)18)15-9-3-4-11(10-15)14-7-1-2-8-14/h5-6,11H,1-4,7-10H2,(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3-pyrrolidin-1-ylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 54876364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).