ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate

C18H20FNO3 — CID 101428408

IUPACethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyVEYPJMPXNVSYOM-IAGOWNOFSA-N
MW317.36 g/mol
LogP2.58
Rot. Bonds7

About ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate

ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate (PubChem CID 101428408) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
PubChem CID101428408
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Nameethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyVEYPJMPXNVSYOM-IAGOWNOFSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate (CID 101428408) is ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate?
The InChIKey is VEYPJMPXNVSYOM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate?
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate has a molecular weight of 317.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 101428408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).