4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine

C18H35FN2O — CID 166766934

IUPAC4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine
SMILESCCC(C)(C)N1[C@H](CN2CCOCC2)[C@H](F)C[C@H]1C(C)(C)C
InChIInChI=1S/C18H35FN2O/c1-7-18(5,6)21-15(13-20-8-10-22-11-9-20)14(19)12-16(21)17(2,3)4/h14-16H,7-13H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyCSBUXJRKRNZEKY-OAGGEKHMSA-N
MW314.49 g/mol
LogP3.33
Rot. Bonds4

About 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine

4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine (PubChem CID 166766934) has the molecular formula C18H35FN2O and a molecular weight of 314.49 g/mol. Its IUPAC name is 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine
PubChem CID166766934
Molecular FormulaC18H35FN2O
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Name4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine
SMILESCCC(C)(C)N1[C@H](CN2CCOCC2)[C@H](F)C[C@H]1C(C)(C)C
InChIInChI=1S/C18H35FN2O/c1-7-18(5,6)21-15(13-20-8-10-22-11-9-20)14(19)12-16(21)17(2,3)4/h14-16H,7-13H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyCSBUXJRKRNZEKY-OAGGEKHMSA-N
XLogP3.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine (CID 166766934) is 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine is CCC(C)(C)N1[C@H](CN2CCOCC2)[C@H](F)C[C@H]1C(C)(C)C.
What is the InChIKey of 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine?
The InChIKey is CSBUXJRKRNZEKY-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H35FN2O/c1-7-18(5,6)21-15(13-20-8-10-22-11-9-20)14(19)12-16(21)17(2,3)4/h14-16H,7-13H2,1-6H3/t14-,15-,16+/m1/s1.
What are the key properties of 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine?
4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine has a molecular weight of 314.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,5S)-5-tert-butyl-3-fluoro-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 166766934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).