methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate

C19H19FN2O3 — CID 96798790

IUPACmethyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate
SMILESCOC(=O)[C@H](N[C@@H](C)c1ccc(OC)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C19H19FN2O3/c1-12(14-7-8-17(24-2)16(20)10-14)22-18(19(23)25-3)15-6-4-5-13(9-15)11-21/h4-10,12,18,22H,1-3H3/t12-,18+/m0/s1
InChIKeyFALJZFXQTYKQEZ-KPZWWZAWSA-N
MW342.37 g/mol
LogP3.27
Rot. Bonds6

About methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate

methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate (PubChem CID 96798790) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate
PubChem CID96798790
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namemethyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate
SMILESCOC(=O)[C@H](N[C@@H](C)c1ccc(OC)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C19H19FN2O3/c1-12(14-7-8-17(24-2)16(20)10-14)22-18(19(23)25-3)15-6-4-5-13(9-15)11-21/h4-10,12,18,22H,1-3H3/t12-,18+/m0/s1
InChIKeyFALJZFXQTYKQEZ-KPZWWZAWSA-N
XLogP3.27
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate?
The IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate (CID 96798790) is methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate?
The canonical SMILES for methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate is COC(=O)[C@H](N[C@@H](C)c1ccc(OC)c(F)c1)c1cccc(C#N)c1.
What is the InChIKey of methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate?
The InChIKey is FALJZFXQTYKQEZ-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-12(14-7-8-17(24-2)16(20)10-14)22-18(19(23)25-3)15-6-4-5-13(9-15)11-21/h4-10,12,18,22H,1-3H3/t12-,18+/m0/s1.
What are the key properties of methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate?
methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate has a molecular weight of 342.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate is sourced from PubChem (CID 96798790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).