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

C12H22FN3O2 — CID 154757210

IUPAC2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1
InChIInChI=1S/C12H22FN3O2/c1-14-2-4-15(5-3-14)12(18)8-16-7-10(13)6-11(16)9-17/h10-11,17H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyNGABBAMYCVBYRZ-QWRGUYRKSA-N
MW259.32 g/mol
LogP-0.83
Rot. Bonds3

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

2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 154757210) has the molecular formula C12H22FN3O2 and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID154757210
Molecular FormulaC12H22FN3O2
Molecular Weight259.32 g/mol
Exact Mass259.17
IUPAC Name2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1
InChIInChI=1S/C12H22FN3O2/c1-14-2-4-15(5-3-14)12(18)8-16-7-10(13)6-11(16)9-17/h10-11,17H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyNGABBAMYCVBYRZ-QWRGUYRKSA-N
XLogP-0.83
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 154757210) is 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1.
What is the InChIKey of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NGABBAMYCVBYRZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22FN3O2/c1-14-2-4-15(5-3-14)12(18)8-16-7-10(13)6-11(16)9-17/h10-11,17H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 259.32 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 154757210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).