(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid

C12H12N2O3 — CID 10681065

IUPAC(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2=O)nc1
InChIInChI=1S/C12H12N2O3/c15-11-2-1-7-14(11)10-5-3-9(8-13-10)4-6-12(16)17/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+
InChIKeyTURFHKJIRXKFHU-GQCTYLIASA-N
MW232.24 g/mol
LogP1.31
Rot. Bonds3

About (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 10681065) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID10681065
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2=O)nc1
InChIInChI=1S/C12H12N2O3/c15-11-2-1-7-14(11)10-5-3-9(8-13-10)4-6-12(16)17/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+
InChIKeyTURFHKJIRXKFHU-GQCTYLIASA-N
XLogP1.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.31
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

3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54971771
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632941
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 82750549
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
tert-butyl-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]carbamic acid
CID 66927351
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
1-(5-methyl-2-pyridinyl)piperidin-2-one
CID 58622812
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 10681065) is (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCCC2=O)nc1.
What is the InChIKey of (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is TURFHKJIRXKFHU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-2-1-7-14(11)10-5-3-9(8-13-10)4-6-12(16)17/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 10681065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).