5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid

C13H11FN2O4 — CID 102687786

IUPAC5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESN#Cc1c(F)cccc1NC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C13H11FN2O4/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(20-10)13(18)19/h1-3,10-11H,4-5H2,(H,16,17)(H,18,19)
InChIKeyABKODBLOAIZZQC-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.27
Rot. Bonds3

About 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102687786) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102687786
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESN#Cc1c(F)cccc1NC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C13H11FN2O4/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(20-10)13(18)19/h1-3,10-11H,4-5H2,(H,16,17)(H,18,19)
InChIKeyABKODBLOAIZZQC-UHFFFAOYSA-N
XLogP1.27
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyano-3-fluorophenyl)oxolane-2-carboxamide
CID 43580330
N-(2-cyano-3-fluorophenyl)cyclopropanecarboxamide
CID 43580354
N-(2-cyano-3-fluorophenyl)oxolane-3-carboxamide
CID 61276767
N-(2-cyano-3-fluorophenyl)piperidine-3-carboxamide
CID 43580743
N-(2-cyano-3-fluorophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703249
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943
2-amino-N-(2-cyano-3-fluorophenyl)cyclohexane-1-carboxamide
CID 64824294
5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687619
3-amino-N-(2-cyano-3-fluorophenyl)cyclohexane-1-carboxamide
CID 63041812
5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102732434
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688731

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102687786) is 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid is N#Cc1c(F)cccc1NC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is ABKODBLOAIZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(20-10)13(18)19/h1-3,10-11H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 278.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102687786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).