ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate

C22H27F2NO3 — CID 118446199

IUPACethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27F2NO3/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyXOOZOKXODBJIMO-WOJBJXKFSA-N
MW391.46 g/mol
LogP4.03
Rot. Bonds10

About ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate

ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate (PubChem CID 118446199) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
PubChem CID118446199
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nameethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27F2NO3/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyXOOZOKXODBJIMO-WOJBJXKFSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate?
The IUPAC name of ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate (CID 118446199) is ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate.
What is the SMILES notation for ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate?
The canonical SMILES for ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate is CCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate?
The InChIKey is XOOZOKXODBJIMO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate?
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate has a molecular weight of 391.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate is sourced from PubChem (CID 118446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).