1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine

C16H32FN3 — CID 174037754

IUPAC1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCNCC2)N1C(C)(C)C
InChIInChI=1S/C16H32FN3/c1-12(2)14-10-13(17)15(20(14)16(3,4)5)11-19-8-6-18-7-9-19/h12-15,18H,6-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyPTZGPAANFHIDGZ-QLFBSQMISA-N
MW285.45 g/mol
LogP2.13
Rot. Bonds3

About 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine

1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine (PubChem CID 174037754) has the molecular formula C16H32FN3 and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine
PubChem CID174037754
Molecular FormulaC16H32FN3
Molecular Weight285.45 g/mol
Exact Mass285.26
IUPAC Name1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCNCC2)N1C(C)(C)C
InChIInChI=1S/C16H32FN3/c1-12(2)14-10-13(17)15(20(14)16(3,4)5)11-19-8-6-18-7-9-19/h12-15,18H,6-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyPTZGPAANFHIDGZ-QLFBSQMISA-N
XLogP2.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine?
The IUPAC name of 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine (CID 174037754) is 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine.
What is the SMILES notation for 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine?
The canonical SMILES for 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine is CC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCNCC2)N1C(C)(C)C.
What is the InChIKey of 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine?
The InChIKey is PTZGPAANFHIDGZ-QLFBSQMISA-N. The full InChI is InChI=1S/C16H32FN3/c1-12(2)14-10-13(17)15(20(14)16(3,4)5)11-19-8-6-18-7-9-19/h12-15,18H,6-11H2,1-5H3/t13-,14+,15-/m1/s1.
What are the key properties of 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine?
1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine has a molecular weight of 285.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]piperazine is sourced from PubChem (CID 174037754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).