2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide

C14H17FN2O4 — CID 75410391

IUPAC2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide
SMILESCC(=O)N1C[C@@H](F)[C@@H](OCC(=O)Nc2ccccc2O)C1
InChIInChI=1S/C14H17FN2O4/c1-9(18)17-6-10(15)13(7-17)21-8-14(20)16-11-4-2-3-5-12(11)19/h2-5,10,13,19H,6-8H2,1H3,(H,16,20)/t10-,13+/m1/s1
InChIKeyCBTUMQOIBNRBNC-MFKMUULPSA-N
MW296.30 g/mol
LogP0.92
Rot. Bonds4

About 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide

2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide (PubChem CID 75410391) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide
PubChem CID75410391
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide
SMILESCC(=O)N1C[C@@H](F)[C@@H](OCC(=O)Nc2ccccc2O)C1
InChIInChI=1S/C14H17FN2O4/c1-9(18)17-6-10(15)13(7-17)21-8-14(20)16-11-4-2-3-5-12(11)19/h2-5,10,13,19H,6-8H2,1H3,(H,16,20)/t10-,13+/m1/s1
InChIKeyCBTUMQOIBNRBNC-MFKMUULPSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide (CID 75410391) is 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide is CC(=O)N1C[C@@H](F)[C@@H](OCC(=O)Nc2ccccc2O)C1.
What is the InChIKey of 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide?
The InChIKey is CBTUMQOIBNRBNC-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9(18)17-6-10(15)13(7-17)21-8-14(20)16-11-4-2-3-5-12(11)19/h2-5,10,13,19H,6-8H2,1H3,(H,16,20)/t10-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide?
2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide has a molecular weight of 296.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 75410391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).