2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C20H22FNO3 — CID 154745411

IUPAC2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COC(c1ccccc1)c1ccccc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C20H22FNO3/c21-17-11-18(13-23)22(12-17)19(24)14-25-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20,23H,11-14H2/t17-,18-/m0/s1
InChIKeyPGNNNYFQBDDXAZ-ROUUACIJSA-N
MW343.40 g/mol
LogP2.72
Rot. Bonds6

About 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 154745411) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID154745411
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COC(c1ccccc1)c1ccccc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C20H22FNO3/c21-17-11-18(13-23)22(12-17)19(24)14-25-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20,23H,11-14H2/t17-,18-/m0/s1
InChIKeyPGNNNYFQBDDXAZ-ROUUACIJSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 154745411) is 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(COC(c1ccccc1)c1ccccc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PGNNNYFQBDDXAZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-17-11-18(13-23)22(12-17)19(24)14-25-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20,23H,11-14H2/t17-,18-/m0/s1.
What are the key properties of 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 343.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154745411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).