butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate

C17H23FN2O4 — CID 118213850

IUPACbutyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
SMILESCCCCOC(=O)[C@@]1(Nc2ccc(C(=O)NC)c(F)c2)CCOC1
InChIInChI=1S/C17H23FN2O4/c1-3-4-8-24-16(22)17(7-9-23-11-17)20-12-5-6-13(14(18)10-12)15(21)19-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyZVZUNGXUDWYGIF-QGZVFWFLSA-N
MW338.38 g/mol
LogP2.10
Rot. Bonds7

About butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate

butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate (PubChem CID 118213850) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
PubChem CID118213850
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namebutyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
SMILESCCCCOC(=O)[C@@]1(Nc2ccc(C(=O)NC)c(F)c2)CCOC1
InChIInChI=1S/C17H23FN2O4/c1-3-4-8-24-16(22)17(7-9-23-11-17)20-12-5-6-13(14(18)10-12)15(21)19-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyZVZUNGXUDWYGIF-QGZVFWFLSA-N
XLogP2.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate?
The IUPAC name of butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate (CID 118213850) is butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate.
What is the SMILES notation for butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate?
The canonical SMILES for butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate is CCCCOC(=O)[C@@]1(Nc2ccc(C(=O)NC)c(F)c2)CCOC1.
What is the InChIKey of butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate?
The InChIKey is ZVZUNGXUDWYGIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-3-4-8-24-16(22)17(7-9-23-11-17)20-12-5-6-13(14(18)10-12)15(21)19-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t17-/m1/s1.
What are the key properties of butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate?
butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate is sourced from PubChem (CID 118213850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).