1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone

C17H18FNO3 — CID 128988413

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
SMILESO=C(COc1cccc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C17H18FNO3/c18-13-8-14(10-20)19(9-13)17(21)11-22-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,20H,8-11H2/t13-,14-/m0/s1
InChIKeyZIBNHJFMSXZKHM-KBPBESRZSA-N
MW303.33 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone (PubChem CID 128988413) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
PubChem CID128988413
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
SMILESO=C(COc1cccc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C17H18FNO3/c18-13-8-14(10-20)19(9-13)17(21)11-22-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,20H,8-11H2/t13-,14-/m0/s1
InChIKeyZIBNHJFMSXZKHM-KBPBESRZSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone (CID 128988413) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone is O=C(COc1cccc2ccccc12)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone?
The InChIKey is ZIBNHJFMSXZKHM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-13-8-14(10-20)19(9-13)17(21)11-22-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,20H,8-11H2/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone has a molecular weight of 303.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone is sourced from PubChem (CID 128988413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).