(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

C15H18N2O3 — CID 107526016

IUPAC(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCN(C(=O)c2ncccc2/C=C/C(=O)O)C1
InChIInChI=1S/C15H18N2O3/c1-2-11-7-9-17(10-11)15(20)14-12(4-3-8-16-14)5-6-13(18)19/h3-6,8,11H,2,7,9-10H2,1H3,(H,18,19)/b6-5+
InChIKeyRPRMTQPVFNNYFJ-AATRIKPKSA-N
MW274.32 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526016) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107526016
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCN(C(=O)c2ncccc2/C=C/C(=O)O)C1
InChIInChI=1S/C15H18N2O3/c1-2-11-7-9-17(10-11)15(20)14-12(4-3-8-16-14)5-6-13(18)19/h3-6,8,11H,2,7,9-10H2,1H3,(H,18,19)/b6-5+
InChIKeyRPRMTQPVFNNYFJ-AATRIKPKSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.05
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)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(3-bromo-2-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 107517939
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 107517164
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 77135116
2-(3-aminopyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 55248178
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 107526016) is (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is CCC1CCN(C(=O)c2ncccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RPRMTQPVFNNYFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-11-7-9-17(10-11)15(20)14-12(4-3-8-16-14)5-6-13(18)19/h3-6,8,11H,2,7,9-10H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).