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

C16H22FNO3 — CID 128988189

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cc1
InChIInChI=1S/C16H22FNO3/c1-11(2)21-15-5-3-12(4-6-15)7-16(20)18-9-13(17)8-14(18)10-19/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyQMQFRVWUVCVKOP-KBPBESRZSA-N
MW295.35 g/mol
LogP1.95
Rot. Bonds5

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

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 128988189) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
PubChem CID128988189
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cc1
InChIInChI=1S/C16H22FNO3/c1-11(2)21-15-5-3-12(4-6-15)7-16(20)18-9-13(17)8-14(18)10-19/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyQMQFRVWUVCVKOP-KBPBESRZSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.95
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-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone (CID 128988189) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cc1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is QMQFRVWUVCVKOP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(2)21-15-5-3-12(4-6-15)7-16(20)18-9-13(17)8-14(18)10-19/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 295.35 g/mol, XLogP of 1.95, 5 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-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 128988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).