4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine

C17H33FN2O — CID 166767262

IUPAC4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine
SMILESCC(C)(C)[C@@H]1CC(F)(CN2CCOCC2)CN1C(C)(C)C
InChIInChI=1S/C17H33FN2O/c1-15(2,3)14-11-17(18,13-20(14)16(4,5)6)12-19-7-9-21-10-8-19/h14H,7-13H2,1-6H3/t14-,17?/m0/s1
InChIKeyQSQQIWNXNDAKTD-MBIQTGHCSA-N
MW300.46 g/mol
LogP2.95
Rot. Bonds2

About 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine

4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine (PubChem CID 166767262) has the molecular formula C17H33FN2O and a molecular weight of 300.46 g/mol. Its IUPAC name is 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine
PubChem CID166767262
Molecular FormulaC17H33FN2O
Molecular Weight300.46 g/mol
Exact Mass300.26
IUPAC Name4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine
SMILESCC(C)(C)[C@@H]1CC(F)(CN2CCOCC2)CN1C(C)(C)C
InChIInChI=1S/C17H33FN2O/c1-15(2,3)14-11-17(18,13-20(14)16(4,5)6)12-19-7-9-21-10-8-19/h14H,7-13H2,1-6H3/t14-,17?/m0/s1
InChIKeyQSQQIWNXNDAKTD-MBIQTGHCSA-N
XLogP2.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S,3R,4R)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]methyl]morpholine
CID 146435535
4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
CID 146435548
4-[[(5S)-5-tert-butyl-3-fluoro-1-propan-2-ylpyrrolidin-3-yl]methyl]morpholine
CID 146435559
4-[[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
CID 146435562
2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine
CID 146435756
4-[[(3S,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl]methyl]morpholine
CID 147580938
4-[[(2R,3S,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]morpholine
CID 149023174
4-[[(2R,3R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]morpholine
CID 153298289
4-[[(5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl]methyl]morpholine
CID 153298568
4-[[(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidin-3-yl]methyl]morpholine
CID 153298736
4-[[(2R,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
CID 156566601
1,2-Ditert-butyl-4,4-difluoropyrrolidine;3,4-ditert-butylmorpholine
CID 157597708

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine (CID 166767262) is 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine is CC(C)(C)[C@@H]1CC(F)(CN2CCOCC2)CN1C(C)(C)C.
What is the InChIKey of 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine?
The InChIKey is QSQQIWNXNDAKTD-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H33FN2O/c1-15(2,3)14-11-17(18,13-20(14)16(4,5)6)12-19-7-9-21-10-8-19/h14H,7-13H2,1-6H3/t14-,17?/m0/s1.
What are the key properties of 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine?
4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine has a molecular weight of 300.46 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-1,5-ditert-butyl-3-fluoropyrrolidin-3-yl]methyl]morpholine is sourced from PubChem (CID 166767262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).