9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate

C27H25F2NO4 — CID 67373154

IUPAC9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate
SMILESCC(O)[C@H]1COC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25F2NO4/c1-16(31)25-14-33-15-26(17-10-11-23(28)24(29)12-17)30(25)27(32)34-13-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-12,16,22,25-26,31H,13-15H2,1H3/t16?,25-,26+/m1/s1
InChIKeyDKPCPPGHSHOPQA-FEFOJYNMSA-N
MW465.50 g/mol
LogP5.04
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate

9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate (PubChem CID 67373154) has the molecular formula C27H25F2NO4 and a molecular weight of 465.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate
PubChem CID67373154
Molecular FormulaC27H25F2NO4
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate
SMILESCC(O)[C@H]1COC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25F2NO4/c1-16(31)25-14-33-15-26(17-10-11-23(28)24(29)12-17)30(25)27(32)34-13-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-12,16,22,25-26,31H,13-15H2,1H3/t16?,25-,26+/m1/s1
InChIKeyDKPCPPGHSHOPQA-FEFOJYNMSA-N
XLogP5.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.04
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,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate (CID 67373154) is 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate is CC(O)[C@H]1COC[C@@H](c2ccc(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate?
The InChIKey is DKPCPPGHSHOPQA-FEFOJYNMSA-N. The full InChI is InChI=1S/C27H25F2NO4/c1-16(31)25-14-33-15-26(17-10-11-23(28)24(29)12-17)30(25)27(32)34-13-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-12,16,22,25-26,31H,13-15H2,1H3/t16?,25-,26+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate?
9H-fluoren-9-ylmethyl (3R,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 5.04, 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,5R)-3-(3,4-difluorophenyl)-5-(1-hydroxyethyl)morpholine-4-carboxylate is sourced from PubChem (CID 67373154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).