(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid

C11H11FN2O3 — CID 90272115

IUPAC(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)c1ncccc1F
InChIInChI=1S/C11H11FN2O3/c1-14(2)6-7(11(16)17)10(15)9-8(12)4-3-5-13-9/h3-6H,1-2H3,(H,16,17)/b7-6+
InChIKeyMSFSHWFLAIKXLB-VOTSOKGWSA-N
MW238.22 g/mol
LogP0.93
Rot. Bonds4

About (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid

(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid (PubChem CID 90272115) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid
PubChem CID90272115
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)c1ncccc1F
InChIInChI=1S/C11H11FN2O3/c1-14(2)6-7(11(16)17)10(15)9-8(12)4-3-5-13-9/h3-6H,1-2H3,(H,16,17)/b7-6+
InChIKeyMSFSHWFLAIKXLB-VOTSOKGWSA-N
XLogP0.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione
CID 90276186
2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione
CID 148826294
2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
CID 151662804
3-fluoro-N-methyl-N-(1-methylcyclopropyl)pyridine-2-carboxamide
CID 172858833
N-[3-(dimethylamino)propyl]-3-fluoropyridine-2-carboxamide
CID 110474763
3-amino-N-[(2-fluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 104741078
CID 140752568
CID 140752568
2-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 155344012
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
acetic acid;3-fluoro-2-methylpyridine
CID 175599570
3-fluoro-N'-phenylsulfanylpyridine-2-carbohydrazide
CID 142366561
3-fluoro-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 110474737

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid (CID 90272115) is (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid is CN(C)/C=C(/C(=O)O)C(=O)c1ncccc1F.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid?
The InChIKey is MSFSHWFLAIKXLB-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-14(2)6-7(11(16)17)10(15)9-8(12)4-3-5-13-9/h3-6H,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid?
(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid has a molecular weight of 238.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid is sourced from PubChem (CID 90272115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).