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

C13H24FIN2O — CID 163683957

IUPAC4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)(C)C1C[C@@H](F)[C@@H](CN2CCOCC2)N1I
InChIInChI=1S/C13H24FIN2O/c1-13(2,3)12-8-10(14)11(17(12)15)9-16-4-6-18-7-5-16/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1
InChIKeyJNESZWRJBUKMNB-XFKKCKKNSA-N
MW370.25 g/mol
LogP2.50
Rot. Bonds2

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

4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine (PubChem CID 163683957) has the molecular formula C13H24FIN2O and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine
PubChem CID163683957
Molecular FormulaC13H24FIN2O
Molecular Weight370.25 g/mol
Exact Mass370.09
IUPAC Name4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine
SMILESCC(C)(C)C1C[C@@H](F)[C@@H](CN2CCOCC2)N1I
InChIInChI=1S/C13H24FIN2O/c1-13(2,3)12-8-10(14)11(17(12)15)9-16-4-6-18-7-5-16/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1
InChIKeyJNESZWRJBUKMNB-XFKKCKKNSA-N
XLogP2.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine (CID 163683957) is 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine is CC(C)(C)C1C[C@@H](F)[C@@H](CN2CCOCC2)N1I.
What is the InChIKey of 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine?
The InChIKey is JNESZWRJBUKMNB-XFKKCKKNSA-N. The full InChI is InChI=1S/C13H24FIN2O/c1-13(2,3)12-8-10(14)11(17(12)15)9-16-4-6-18-7-5-16/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1.
What are the key properties of 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine?
4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine has a molecular weight of 370.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-5-tert-butyl-3-fluoro-1-iodopyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 163683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).