4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid

C16H17F2NO4 — CID 154869489

IUPAC4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(C3CC3(F)F)cc2)CCOCC1
InChIInChI=1S/C16H17F2NO4/c17-16(18)9-12(16)10-1-3-11(4-2-10)19-13(20)15(14(21)22)5-7-23-8-6-15/h1-4,12H,5-9H2,(H,19,20)(H,21,22)
InChIKeyGUNKEVSGFPEHEU-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.63
Rot. Bonds4

About 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid

4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid (PubChem CID 154869489) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid
PubChem CID154869489
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(C3CC3(F)F)cc2)CCOCC1
InChIInChI=1S/C16H17F2NO4/c17-16(18)9-12(16)10-1-3-11(4-2-10)19-13(20)15(14(21)22)5-7-23-8-6-15/h1-4,12H,5-9H2,(H,19,20)(H,21,22)
InChIKeyGUNKEVSGFPEHEU-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)carbamoyl]oxetane-3-carboxylic acid
CID 71282833
1-[[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120549290
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
4-[(9-ethylcarbazol-3-yl)carbamoyl]oxane-4-carboxylic acid
CID 167766906
1-[(4-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095222
1-[(4-piperidin-1-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63180680
1-[(4-propylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096237
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096392
1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55035312
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
CID 19822377

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid (CID 154869489) is 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid is O=C(O)C1(C(=O)Nc2ccc(C3CC3(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid?
The InChIKey is GUNKEVSGFPEHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c17-16(18)9-12(16)10-1-3-11(4-2-10)19-13(20)15(14(21)22)5-7-23-8-6-15/h1-4,12H,5-9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid?
4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluorocyclopropyl)phenyl]carbamoyl]oxane-4-carboxylic acid is sourced from PubChem (CID 154869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).