1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine

C14H28FN3 — CID 170080081

IUPAC1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC1CC(F)(CN2CCNCC2)CN1C(C)(C)C
InChIInChI=1S/C14H28FN3/c1-12-9-14(15,11-18(12)13(2,3)4)10-17-7-5-16-6-8-17/h12,16H,5-11H2,1-4H3
InChIKeyAFVFRMHXHAEDJD-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.49
Rot. Bonds2

About 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine

1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine (PubChem CID 170080081) has the molecular formula C14H28FN3 and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine
PubChem CID170080081
Molecular FormulaC14H28FN3
Molecular Weight257.40 g/mol
Exact Mass257.23
IUPAC Name1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC1CC(F)(CN2CCNCC2)CN1C(C)(C)C
InChIInChI=1S/C14H28FN3/c1-12-9-14(15,11-18(12)13(2,3)4)10-17-7-5-16-6-8-17/h12,16H,5-11H2,1-4H3
InChIKeyAFVFRMHXHAEDJD-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine?
The IUPAC name of 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine (CID 170080081) is 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine is CC1CC(F)(CN2CCNCC2)CN1C(C)(C)C.
What is the InChIKey of 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine?
The InChIKey is AFVFRMHXHAEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FN3/c1-12-9-14(15,11-18(12)13(2,3)4)10-17-7-5-16-6-8-17/h12,16H,5-11H2,1-4H3.
What are the key properties of 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine?
1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine has a molecular weight of 257.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl)methyl]piperazine is sourced from PubChem (CID 170080081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).