benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate

C30H28FNO2 — CID 139813706

IUPACbenzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28FNO2/c31-28-19-11-10-18-27(28)20-29(30(33)34-23-26-16-8-3-9-17-26)32(21-24-12-4-1-5-13-24)22-25-14-6-2-7-15-25/h1-19,29H,20-23H2/t29-/m0/s1
InChIKeySWPSQTXSVWUYOX-LJAQVGFWSA-N
MW453.56 g/mol
LogP6.18
Rot. Bonds10

About benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate

benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate (PubChem CID 139813706) has the molecular formula C30H28FNO2 and a molecular weight of 453.56 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
PubChem CID139813706
Molecular FormulaC30H28FNO2
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28FNO2/c31-28-19-11-10-18-27(28)20-29(30(33)34-23-26-16-8-3-9-17-26)32(21-24-12-4-1-5-13-24)22-25-14-6-2-7-15-25/h1-19,29H,20-23H2/t29-/m0/s1
InChIKeySWPSQTXSVWUYOX-LJAQVGFWSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate (CID 139813706) is benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate?
The InChIKey is SWPSQTXSVWUYOX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28FNO2/c31-28-19-11-10-18-27(28)20-29(30(33)34-23-26-16-8-3-9-17-26)32(21-24-12-4-1-5-13-24)22-25-14-6-2-7-15-25/h1-19,29H,20-23H2/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate?
benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate has a molecular weight of 453.56 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 139813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).