1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine

C16H32FN3 — CID 156566569

IUPAC1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
SMILESCC(C)C[C@@H]1[C@@H](CN2CCNCC2)[C@@H](F)CN1C(C)C
InChIInChI=1S/C16H32FN3/c1-12(2)9-16-14(10-19-7-5-18-6-8-19)15(17)11-20(16)13(3)4/h12-16,18H,5-11H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyRWKBWFSFTXTRIG-HRCADAONSA-N
MW285.45 g/mol
LogP1.98
Rot. Bonds5

About 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine

1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine (PubChem CID 156566569) has the molecular formula C16H32FN3 and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
PubChem CID156566569
Molecular FormulaC16H32FN3
Molecular Weight285.45 g/mol
Exact Mass285.26
IUPAC Name1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
SMILESCC(C)C[C@@H]1[C@@H](CN2CCNCC2)[C@@H](F)CN1C(C)C
InChIInChI=1S/C16H32FN3/c1-12(2)9-16-14(10-19-7-5-18-6-8-19)15(17)11-20(16)13(3)4/h12-16,18H,5-11H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyRWKBWFSFTXTRIG-HRCADAONSA-N
XLogP1.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine?
The IUPAC name of 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine (CID 156566569) is 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine is CC(C)C[C@@H]1[C@@H](CN2CCNCC2)[C@@H](F)CN1C(C)C.
What is the InChIKey of 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine?
The InChIKey is RWKBWFSFTXTRIG-HRCADAONSA-N. The full InChI is InChI=1S/C16H32FN3/c1-12(2)9-16-14(10-19-7-5-18-6-8-19)15(17)11-20(16)13(3)4/h12-16,18H,5-11H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine?
1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine has a molecular weight of 285.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4R)-4-fluoro-2-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine is sourced from PubChem (CID 156566569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).