1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone

C17H20FN3O3 — CID 100653011

IUPAC1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
SMILESCn1nccc1COCC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H20FN3O3/c1-20-14(5-6-19-20)10-24-11-17(23)21-9-15(22)8-16(21)12-3-2-4-13(18)7-12/h2-7,15-16,22H,8-11H2,1H3/t15-,16+/m1/s1
InChIKeyQWWBIZNHKSPILR-CVEARBPZSA-N
MW333.36 g/mol
LogP1.41
Rot. Bonds5

About 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone

1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone (PubChem CID 100653011) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
PubChem CID100653011
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
SMILESCn1nccc1COCC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H20FN3O3/c1-20-14(5-6-19-20)10-24-11-17(23)21-9-15(22)8-16(21)12-3-2-4-13(18)7-12/h2-7,15-16,22H,8-11H2,1H3/t15-,16+/m1/s1
InChIKeyQWWBIZNHKSPILR-CVEARBPZSA-N
XLogP1.41
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The IUPAC name of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone (CID 100653011) is 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone is Cn1nccc1COCC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The InChIKey is QWWBIZNHKSPILR-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-20-14(5-6-19-20)10-24-11-17(23)21-9-15(22)8-16(21)12-3-2-4-13(18)7-12/h2-7,15-16,22H,8-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone has a molecular weight of 333.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone is sourced from PubChem (CID 100653011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).