ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate

C26H28FNO3 — CID 138964403

IUPACethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate
SMILESCCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(OC)c1ccc(F)cc1
InChIInChI=1S/C26H28FNO3/c1-3-31-25(29)26(30-2,23-14-16-24(27)17-15-23)20-28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1
InChIKeyKABNPQUSDZTAJV-SANMLTNESA-N
MW421.51 g/mol
LogP4.93
Rot. Bonds10

About ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate

ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate (PubChem CID 138964403) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate
PubChem CID138964403
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Nameethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate
SMILESCCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(OC)c1ccc(F)cc1
InChIInChI=1S/C26H28FNO3/c1-3-31-25(29)26(30-2,23-14-16-24(27)17-15-23)20-28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1
InChIKeyKABNPQUSDZTAJV-SANMLTNESA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate?
The IUPAC name of ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate (CID 138964403) is ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate.
What is the SMILES notation for ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate?
The canonical SMILES for ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate is CCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(OC)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate?
The InChIKey is KABNPQUSDZTAJV-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FNO3/c1-3-31-25(29)26(30-2,23-14-16-24(27)17-15-23)20-28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1.
What are the key properties of ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate?
ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate has a molecular weight of 421.51 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate is sourced from PubChem (CID 138964403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).