9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate

C26H23F2NO4 — CID 67373021

IUPAC9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO4/c27-23-10-9-16(11-24(23)28)25-15-32-13-17(12-30)29(25)26(31)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,17,22,25,30H,12-15H2/t17-,25-/m0/s1
InChIKeyDXGPXJTYAFOTCL-GKVSMKOHSA-N
MW451.47 g/mol
LogP4.65
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate

9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 67373021) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
PubChem CID67373021
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO4/c27-23-10-9-16(11-24(23)28)25-15-32-13-17(12-30)29(25)26(31)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,17,22,25,30H,12-15H2/t17-,25-/m0/s1
InChIKeyDXGPXJTYAFOTCL-GKVSMKOHSA-N
XLogP4.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate (CID 67373021) is 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The InChIKey is DXGPXJTYAFOTCL-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H23F2NO4/c27-23-10-9-16(11-24(23)28)25-15-32-13-17(12-30)29(25)26(31)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,17,22,25,30H,12-15H2/t17-,25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R,5S)-3-(3,4-difluorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 67373021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).