methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate

C24H24FNO2 — CID 162417339

IUPACmethyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)23(21-12-14-22(25)15-13-21)18-26(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyXEPCOXIVAIPSRW-HSZRJFAPSA-N
MW377.46 g/mol
LogP4.78
Rot. Bonds8

About methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate

methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate (PubChem CID 162417339) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
PubChem CID162417339
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Namemethyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)23(21-12-14-22(25)15-13-21)18-26(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyXEPCOXIVAIPSRW-HSZRJFAPSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1734
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
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(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
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(+/-)-threo-N-Allylmethylphenidate
CID 52947332
N-Benzylmethylphenidate
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(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
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(R)-((R)-1-Methyl-piperidin-2-yl)-phenyl-acetic acid methyl ester
CID 15467761
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
Ethyl 5-(4-(4-fluorobenzyl)piperazin-1-yl)-2-isopropyl-2-phenylpentanoate
CID 44577859
2-[3-[[(3,4-Difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 69084303
Acetic acid, 2,2-diphenyl-, 3-(diethylamino)propyl ester
CID 19152

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate (CID 162417339) is methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate is COC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The InChIKey is XEPCOXIVAIPSRW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-28-24(27)23(21-12-14-22(25)15-13-21)18-26(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1.
What are the key properties of methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate?
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate has a molecular weight of 377.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 162417339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).