2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid

C20H17FN2O6 — CID 66880311

IUPAC2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C20H17FN2O6/c1-2-9-29-19(28)20(18(26)27)11-13(20)17(25)22-15-7-6-12(10-14(15)21)23-8-4-3-5-16(23)24/h2-8,10,13H,1,9,11H2,(H,22,25)(H,26,27)
InChIKeySVRAFTSKGCNGRW-UHFFFAOYSA-N
MW400.36 g/mol
LogP1.74
Rot. Bonds7

About 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid

2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 66880311) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID66880311
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C20H17FN2O6/c1-2-9-29-19(28)20(18(26)27)11-13(20)17(25)22-15-7-6-12(10-14(15)21)23-8-4-3-5-16(23)24/h2-8,10,13H,1,9,11H2,(H,22,25)(H,26,27)
InChIKeySVRAFTSKGCNGRW-UHFFFAOYSA-N
XLogP1.74
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-prop-2-enyl (1R,2R)-1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 57590185
cis-methyl (1R,2S)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 58995072
cis-(1R,2S)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 58995073
(1RS,2SR)-2-[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-cyclopropanecarboxylic acid methyl ester
CID 66881176
1-cyano-2-[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-cyclopropanecarboxylic acid
CID 66881969
Methyl 1-cyano-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 66882118
2-[[2-Fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 66882264
trans-(1S,2S)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 66882265
2-Cyano-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 66882344
2-[[2-Fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
CID 66882348
2-[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-3-hydroxymethyl-cyclopropanecarboxylic acid ethyl ester
CID 66882355
Methyl 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-methylcyclopropane-1-carboxylate
CID 66882690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid (CID 66880311) is 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid is C=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is SVRAFTSKGCNGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6/c1-2-9-29-19(28)20(18(26)27)11-13(20)17(25)22-15-7-6-12(10-14(15)21)23-8-4-3-5-16(23)24/h2-8,10,13H,1,9,11H2,(H,22,25)(H,26,27).
What are the key properties of 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 400.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 66880311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).