9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate

C26H22F3NO4 — CID 77274859

IUPAC9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C(CO)COCC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H22F3NO4/c27-22-9-15(10-23(28)25(22)29)24-14-33-12-16(11-31)30(24)26(32)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,16,21,24,31H,11-14H2
InChIKeyBPOJMBIKVXSUGX-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.79
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate

9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate (PubChem CID 77274859) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate
PubChem CID77274859
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C(CO)COCC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H22F3NO4/c27-22-9-15(10-23(28)25(22)29)24-14-33-12-16(11-31)30(24)26(32)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,16,21,24,31H,11-14H2
InChIKeyBPOJMBIKVXSUGX-UHFFFAOYSA-N
XLogP4.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
CID 159552335
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943042
9H-fluoren-9-ylmethyl 7-[(3,4-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965991
9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947520
9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965983
9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941151
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate (CID 77274859) is 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C(CO)COCC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate?
The InChIKey is BPOJMBIKVXSUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c27-22-9-15(10-23(28)25(22)29)24-14-33-12-16(11-31)30(24)26(32)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,16,21,24,31H,11-14H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate?
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 4.79, 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 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate is sourced from PubChem (CID 77274859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).