benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate

C16H16FNO2 — CID 134970062

IUPACbenzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate
SMILESCN[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-18-15(13-7-9-14(17)10-8-13)16(19)20-11-12-5-3-2-4-6-12/h2-10,15,18H,11H2,1H3/t15-/m0/s1
InChIKeyBAJCUBDDMBIDIW-HNNXBMFYSA-N
MW273.31 g/mol
LogP2.83
Rot. Bonds5

About benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate

benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate (PubChem CID 134970062) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate
PubChem CID134970062
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namebenzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate
SMILESCN[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-18-15(13-7-9-14(17)10-8-13)16(19)20-11-12-5-3-2-4-6-12/h2-10,15,18H,11H2,1H3/t15-/m0/s1
InChIKeyBAJCUBDDMBIDIW-HNNXBMFYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benfluorex
CID 2318
Benfluorex, (S)-
CID 6604374
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
(R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 87183
(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 98996
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827
N-((Phenylmethoxy)carbonyl)phenylalanine cyanomethyl ester
CID 18755
N-((Phenylmethoxy)carbonyl)-D-phenylalanine ethenyl ester
CID 47328

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate?
The IUPAC name of benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate (CID 134970062) is benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate.
What is the SMILES notation for benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate?
The canonical SMILES for benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate is CN[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate?
The InChIKey is BAJCUBDDMBIDIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-18-15(13-7-9-14(17)10-8-13)16(19)20-11-12-5-3-2-4-6-12/h2-10,15,18H,11H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate?
benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate has a molecular weight of 273.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate is sourced from PubChem (CID 134970062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).