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

C16H31FN2O — CID 174037758

IUPAC4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCOCC2)N1C(C)(C)C
InChIInChI=1S/C16H31FN2O/c1-12(2)14-10-13(17)15(19(14)16(3,4)5)11-18-6-8-20-9-7-18/h12-15H,6-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyMBUGHKYFVZJVLT-QLFBSQMISA-N
MW286.44 g/mol
LogP2.55
Rot. Bonds3

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

4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine (PubChem CID 174037758) has the molecular formula C16H31FN2O and a molecular weight of 286.44 g/mol. Its IUPAC name is 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine
PubChem CID174037758
Molecular FormulaC16H31FN2O
Molecular Weight286.44 g/mol
Exact Mass286.24
IUPAC Name4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCOCC2)N1C(C)(C)C
InChIInChI=1S/C16H31FN2O/c1-12(2)14-10-13(17)15(19(14)16(3,4)5)11-18-6-8-20-9-7-18/h12-15H,6-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyMBUGHKYFVZJVLT-QLFBSQMISA-N
XLogP2.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.55
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)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine (CID 174037758) is 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine is CC(C)[C@@H]1C[C@@H](F)[C@@H](CN2CCOCC2)N1C(C)(C)C.
What is the InChIKey of 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine?
The InChIKey is MBUGHKYFVZJVLT-QLFBSQMISA-N. The full InChI is InChI=1S/C16H31FN2O/c1-12(2)14-10-13(17)15(19(14)16(3,4)5)11-18-6-8-20-9-7-18/h12-15H,6-11H2,1-5H3/t13-,14+,15-/m1/s1.
What are the key properties of 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine?
4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine has a molecular weight of 286.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,5S)-1-tert-butyl-3-fluoro-5-propan-2-ylpyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 174037758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).