(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

C15H18N2O3 — CID 107525963

IUPAC(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ncccc2/C=C/C(=O)O)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-8-17(9-11(10)2)15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-5+
InChIKeyJNOSSMXUEJLYOE-AATRIKPKSA-N
MW274.32 g/mol
LogP1.91
Rot. Bonds3

About (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525963) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525963
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ncccc2/C=C/C(=O)O)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-8-17(9-11(10)2)15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-5+
InChIKeyJNOSSMXUEJLYOE-AATRIKPKSA-N
XLogP1.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.91
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-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
(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
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-[(2-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525993
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 107525963) is (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is CC1CN(C(=O)c2ncccc2/C=C/C(=O)O)CC1C.
What is the InChIKey of (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JNOSSMXUEJLYOE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-17(9-11(10)2)15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).