(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid

C13H23F3N2O4 — CID 11851097

IUPAC(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOC[C@@H]1[C@H]1COCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O2.C2HF3O2/c1-9(2)13-4-6-15-8-11(13)10-7-14-5-3-12-10;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyPTQIFMCQPHAWDB-NDXYWBNTSA-N
MW328.33 g/mol
LogP0.72
Rot. Bonds2

About (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid

(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 11851097) has the molecular formula C13H23F3N2O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid
PubChem CID11851097
Molecular FormulaC13H23F3N2O4
Molecular Weight328.33 g/mol
Exact Mass328.16
IUPAC Name(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOC[C@@H]1[C@H]1COCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O2.C2HF3O2/c1-9(2)13-4-6-15-8-11(13)10-7-14-5-3-12-10;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyPTQIFMCQPHAWDB-NDXYWBNTSA-N
XLogP0.72
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid (CID 11851097) is (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid is CC(C)N1CCOC[C@@H]1[C@H]1COCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is PTQIFMCQPHAWDB-NDXYWBNTSA-N. The full InChI is InChI=1S/C11H22N2O2.C2HF3O2/c1-9(2)13-4-6-15-8-11(13)10-7-14-5-3-12-10;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t10-,11-;/m1./s1.
What are the key properties of (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid?
(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 328.33 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11851097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).