1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate

C18H20FNO2 — CID 70865763

IUPAC1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
SMILESCC(OC(=O)[C@H](c1ccccc1F)N(C)C)c1ccccc1
InChIInChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)22-18(21)17(20(2)3)15-11-7-8-12-16(15)19/h4-13,17H,1-3H3/t13?,17-/m0/s1
InChIKeyGFRABURJAGGVIU-RUINGEJQSA-N
MW301.36 g/mol
LogP3.73
Rot. Bonds5

About 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate

1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate (PubChem CID 70865763) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
PubChem CID70865763
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
SMILESCC(OC(=O)[C@H](c1ccccc1F)N(C)C)c1ccccc1
InChIInChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)22-18(21)17(20(2)3)15-11-7-8-12-16(15)19/h4-13,17H,1-3H3/t13?,17-/m0/s1
InChIKeyGFRABURJAGGVIU-RUINGEJQSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-phenylethyl] 2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 174612422
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
2-phenylethyl (2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 66728374
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
CID 122376658
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(4S)-4-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-methyl-4-phenylbutanamide
CID 99804367
methyl 3-[1-(2-fluorophenyl)ethyl-methylamino]-2-methylbutanoate
CID 79413938
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate?
The IUPAC name of 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate (CID 70865763) is 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate.
What is the SMILES notation for 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate?
The canonical SMILES for 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate is CC(OC(=O)[C@H](c1ccccc1F)N(C)C)c1ccccc1.
What is the InChIKey of 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate?
The InChIKey is GFRABURJAGGVIU-RUINGEJQSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)22-18(21)17(20(2)3)15-11-7-8-12-16(15)19/h4-13,17H,1-3H3/t13?,17-/m0/s1.
What are the key properties of 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate?
1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate has a molecular weight of 301.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 70865763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).