(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone

C12H22FN3O — CID 146514106

IUPAC(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CCC(F)C2)C[C@H](C)N1C
InChIInChI=1S/C12H22FN3O/c1-9-6-16(7-10(2)14(9)3)12(17)15-5-4-11(13)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11?
InChIKeyMLXKXXQUXYLBAV-ZACCUICWSA-N
MW243.33 g/mol
LogP1.17
Rot. Bonds

About (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone

(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone (PubChem CID 146514106) has the molecular formula C12H22FN3O and a molecular weight of 243.33 g/mol. Its IUPAC name is (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
PubChem CID146514106
Molecular FormulaC12H22FN3O
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CCC(F)C2)C[C@H](C)N1C
InChIInChI=1S/C12H22FN3O/c1-9-6-16(7-10(2)14(9)3)12(17)15-5-4-11(13)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11?
InChIKeyMLXKXXQUXYLBAV-ZACCUICWSA-N
XLogP1.17
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone?
The IUPAC name of (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone (CID 146514106) is (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone?
The canonical SMILES for (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)N2CCC(F)C2)C[C@H](C)N1C.
What is the InChIKey of (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone?
The InChIKey is MLXKXXQUXYLBAV-ZACCUICWSA-N. The full InChI is InChI=1S/C12H22FN3O/c1-9-6-16(7-10(2)14(9)3)12(17)15-5-4-11(13)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11?.
What are the key properties of (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone?
(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone has a molecular weight of 243.33 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 146514106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).