1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol

C21H34N2O4 — CID 90096901

IUPAC1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol
SMILESCC[C@@H]1CO[C@H](C(O)C(O)[C@@H]2CN(Cc3ccccc3)[C@H](CC)CO2)CN1
InChIInChI=1S/C21H34N2O4/c1-3-16-13-26-18(10-22-16)20(24)21(25)19-12-23(17(4-2)14-27-19)11-15-8-6-5-7-9-15/h5-9,16-22,24-25H,3-4,10-14H2,1-2H3/t16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyYTPOHRUAQIYVON-HUGKTBSJSA-N
MW378.51 g/mol
LogP1.15
Rot. Bonds7

About 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol

1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol (PubChem CID 90096901) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol
PubChem CID90096901
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol
SMILESCC[C@@H]1CO[C@H](C(O)C(O)[C@@H]2CN(Cc3ccccc3)[C@H](CC)CO2)CN1
InChIInChI=1S/C21H34N2O4/c1-3-16-13-26-18(10-22-16)20(24)21(25)19-12-23(17(4-2)14-27-19)11-15-8-6-5-7-9-15/h5-9,16-22,24-25H,3-4,10-14H2,1-2H3/t16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyYTPOHRUAQIYVON-HUGKTBSJSA-N
XLogP1.15
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol (CID 90096901) is 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol is CC[C@@H]1CO[C@H](C(O)C(O)[C@@H]2CN(Cc3ccccc3)[C@H](CC)CO2)CN1.
What is the InChIKey of 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol?
The InChIKey is YTPOHRUAQIYVON-HUGKTBSJSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-3-16-13-26-18(10-22-16)20(24)21(25)19-12-23(17(4-2)14-27-19)11-15-8-6-5-7-9-15/h5-9,16-22,24-25H,3-4,10-14H2,1-2H3/t16-,17-,18+,19+,20?,21?/m1/s1.
What are the key properties of 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol?
1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol has a molecular weight of 378.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-benzyl-5-ethylmorpholin-2-yl]-2-[(2S,5R)-5-ethylmorpholin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90096901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).