4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine

C17H33FN2O — CID 146435548

IUPAC4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)(C)[C@@H]1C[C@@H](F)[C@H](CN2CCOCC2)N1C(C)(C)C
InChIInChI=1S/C17H33FN2O/c1-16(2,3)15-11-13(18)14(20(15)17(4,5)6)12-19-7-9-21-10-8-19/h13-15H,7-12H2,1-6H3/t13-,14+,15+/m1/s1
InChIKeyZADCOFQPXDWDCV-ILXRZTDVSA-N
MW300.46 g/mol
LogP2.94
Rot. Bonds2

About 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine

4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine (PubChem CID 146435548) has the molecular formula C17H33FN2O and a molecular weight of 300.46 g/mol. Its IUPAC name is 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
PubChem CID146435548
Molecular FormulaC17H33FN2O
Molecular Weight300.46 g/mol
Exact Mass300.26
IUPAC Name4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)(C)[C@@H]1C[C@@H](F)[C@H](CN2CCOCC2)N1C(C)(C)C
InChIInChI=1S/C17H33FN2O/c1-16(2,3)15-11-13(18)14(20(15)17(4,5)6)12-19-7-9-21-10-8-19/h13-15H,7-12H2,1-6H3/t13-,14+,15+/m1/s1
InChIKeyZADCOFQPXDWDCV-ILXRZTDVSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine (CID 146435548) is 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine is CC(C)(C)[C@@H]1C[C@@H](F)[C@H](CN2CCOCC2)N1C(C)(C)C.
What is the InChIKey of 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine?
The InChIKey is ZADCOFQPXDWDCV-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H33FN2O/c1-16(2,3)15-11-13(18)14(20(15)17(4,5)6)12-19-7-9-21-10-8-19/h13-15H,7-12H2,1-6H3/t13-,14+,15+/m1/s1.
What are the key properties of 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine?
4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine has a molecular weight of 300.46 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 146435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).