1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine

C14H28FN3 — CID 153298849

IUPAC1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine
SMILESC[C@@H]1C(CN2CCNCC2)[C@@H](F)CN1C(C)(C)C
InChIInChI=1S/C14H28FN3/c1-11-12(9-17-7-5-16-6-8-17)13(15)10-18(11)14(2,3)4/h11-13,16H,5-10H2,1-4H3/t11-,12?,13+/m1/s1
InChIKeyRUTYGAJWSXSBTD-YPHAAILGSA-N
MW257.40 g/mol
LogP1.35
Rot. Bonds2

About 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine

1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine (PubChem CID 153298849) has the molecular formula C14H28FN3 and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine
PubChem CID153298849
Molecular FormulaC14H28FN3
Molecular Weight257.40 g/mol
Exact Mass257.23
IUPAC Name1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine
SMILESC[C@@H]1C(CN2CCNCC2)[C@@H](F)CN1C(C)(C)C
InChIInChI=1S/C14H28FN3/c1-11-12(9-17-7-5-16-6-8-17)13(15)10-18(11)14(2,3)4/h11-13,16H,5-10H2,1-4H3/t11-,12?,13+/m1/s1
InChIKeyRUTYGAJWSXSBTD-YPHAAILGSA-N
XLogP1.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine?
The IUPAC name of 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine (CID 153298849) is 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine is C[C@@H]1C(CN2CCNCC2)[C@@H](F)CN1C(C)(C)C.
What is the InChIKey of 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine?
The InChIKey is RUTYGAJWSXSBTD-YPHAAILGSA-N. The full InChI is InChI=1S/C14H28FN3/c1-11-12(9-17-7-5-16-6-8-17)13(15)10-18(11)14(2,3)4/h11-13,16H,5-10H2,1-4H3/t11-,12?,13+/m1/s1.
What are the key properties of 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine?
1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine has a molecular weight of 257.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]piperazine is sourced from PubChem (CID 153298849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).