(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine

C13H25FN2 — CID 168820933

IUPAC(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine
SMILESC[C@H]1CC(N2CCC(F)C2)CN1C(C)(C)C
InChIInChI=1S/C13H25FN2/c1-10-7-12(9-16(10)13(2,3)4)15-6-5-11(14)8-15/h10-12H,5-9H2,1-4H3/t10-,11?,12?/m0/s1
InChIKeyLXBARBPVFIEFGH-UNXYVOJBSA-N
MW228.35 g/mol
LogP2.29
Rot. Bonds1

About (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine

(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine (PubChem CID 168820933) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine
PubChem CID168820933
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine
SMILESC[C@H]1CC(N2CCC(F)C2)CN1C(C)(C)C
InChIInChI=1S/C13H25FN2/c1-10-7-12(9-16(10)13(2,3)4)15-6-5-11(14)8-15/h10-12H,5-9H2,1-4H3/t10-,11?,12?/m0/s1
InChIKeyLXBARBPVFIEFGH-UNXYVOJBSA-N
XLogP2.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-1-(3-methylcyclopentyl)pyrrolidine
CID 144865924
1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)piperidine
CID 58364985
(3S)-3-fluoro-1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]pyrrolidine
CID 170255743
1-tert-butyl-2-methylaziridine
CID 15557486
3-fluoro-1-azabicyclo[3.2.0]heptane
CID 168880868
1-tert-butyl-2,4-dimethylpyrrolidine
CID 72522507
(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine
CID 153298890
1-[(3R)-1-tert-butylpyrrolidin-3-yl]-4-fluoropiperidine
CID 167291830
4-[(3R)-3-fluoropyrrolidin-1-yl]-1-propan-2-ylpiperidine
CID 156546117
3-fluoro-1-(3-methylcyclopentyl)azetidine
CID 123353317
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
1-tert-butyl-2,4,6-trimethylazocane
CID 166882089

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine?
The IUPAC name of (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine (CID 168820933) is (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine is C[C@H]1CC(N2CCC(F)C2)CN1C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine?
The InChIKey is LXBARBPVFIEFGH-UNXYVOJBSA-N. The full InChI is InChI=1S/C13H25FN2/c1-10-7-12(9-16(10)13(2,3)4)15-6-5-11(14)8-15/h10-12H,5-9H2,1-4H3/t10-,11?,12?/m0/s1.
What are the key properties of (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine?
(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine has a molecular weight of 228.35 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine is sourced from PubChem (CID 168820933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).