(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid

C13H14N2O3 — CID 43578410

IUPAC(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H14N2O3/c16-12(5-6-13(17)18)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,5-7,9,11H,2,4,8H2,(H,17,18)/b6-5+
InChIKeyBFVHSRWZBGGMBC-AATRIKPKSA-N
MW246.27 g/mol
LogP1.39
Rot. Bonds3

About (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid

(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 43578410) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID43578410
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H14N2O3/c16-12(5-6-13(17)18)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,5-7,9,11H,2,4,8H2,(H,17,18)/b6-5+
InChIKeyBFVHSRWZBGGMBC-AATRIKPKSA-N
XLogP1.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.39
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

bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(2-pyridin-3-ylpyrrolidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 136529691
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42921863
(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 60948473
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
(2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110871555

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid (CID 43578410) is (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC1c1cccnc1.
What is the InChIKey of (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is BFVHSRWZBGGMBC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-12(5-6-13(17)18)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,5-7,9,11H,2,4,8H2,(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.39, 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-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 43578410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).