2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid

C19H19FN2O7 — CID 66882348

IUPAC2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C19H19FN2O7/c1-2-6-29-18(27)19(17(25)26)9-12(19)16(24)21-14-4-3-11(8-13(14)20)22-5-7-28-10-15(22)23/h2-4,8,12H,1,5-7,9-10H2,(H,21,24)(H,25,26)
InChIKeyZQPZSNQHFHEJQZ-UHFFFAOYSA-N
MW406.37 g/mol
LogP0.95
Rot. Bonds7

About 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid

2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 66882348) has the molecular formula C19H19FN2O7 and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID66882348
Molecular FormulaC19H19FN2O7
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Name2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C19H19FN2O7/c1-2-6-29-18(27)19(17(25)26)9-12(19)16(24)21-14-4-3-11(8-13(14)20)22-5-7-28-10-15(22)23/h2-4,8,12H,1,5-7,9-10H2,(H,21,24)(H,25,26)
InChIKeyZQPZSNQHFHEJQZ-UHFFFAOYSA-N
XLogP0.95
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid (CID 66882348) is 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid is C=CCOC(=O)C1(C(=O)O)CC1C(=O)Nc1ccc(N2CCOCC2=O)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is ZQPZSNQHFHEJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O7/c1-2-6-29-18(27)19(17(25)26)9-12(19)16(24)21-14-4-3-11(8-13(14)20)22-5-7-28-10-15(22)23/h2-4,8,12H,1,5-7,9-10H2,(H,21,24)(H,25,26).
What are the key properties of 2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid?
2-[[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 406.37 g/mol, XLogP of 0.95, 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-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1-prop-2-enoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 66882348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).