benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate

C25H26FNO2 — CID 22842817

IUPACbenzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate
SMILESC[C@@H]([C@@H](F)C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO2/c1-20(24(26)25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24+/m0/s1
InChIKeyPTYKXUAZMYSOMW-GBXCKJPGSA-N
MW391.49 g/mol
LogP5.16
Rot. Bonds9

About benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate

benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate (PubChem CID 22842817) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate
PubChem CID22842817
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Namebenzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate
SMILESC[C@@H]([C@@H](F)C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO2/c1-20(24(26)25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24+/m0/s1
InChIKeyPTYKXUAZMYSOMW-GBXCKJPGSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate?
The IUPAC name of benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate (CID 22842817) is benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate.
What is the SMILES notation for benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate?
The canonical SMILES for benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate is C[C@@H]([C@@H](F)C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate?
The InChIKey is PTYKXUAZMYSOMW-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-20(24(26)25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24+/m0/s1.
What are the key properties of benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate?
benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate has a molecular weight of 391.49 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-(dibenzylamino)-2-fluorobutanoate is sourced from PubChem (CID 22842817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).