methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate

C26H28FNO2 — CID 162415383

IUPACmethyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate
SMILESCC[C@@](CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C26H28FNO2/c1-3-26(25(29)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
InChIKeySZYZVLNZUKEKDP-SANMLTNESA-N
MW405.51 g/mol
LogP5.35
Rot. Bonds9

About methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate

methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate (PubChem CID 162415383) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate
PubChem CID162415383
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Namemethyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate
SMILESCC[C@@](CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C26H28FNO2/c1-3-26(25(29)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
InChIKeySZYZVLNZUKEKDP-SANMLTNESA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate?
The IUPAC name of methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate (CID 162415383) is methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate is CC[C@@](CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate?
The InChIKey is SZYZVLNZUKEKDP-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-26(25(29)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 methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate?
methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate has a molecular weight of 405.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate is sourced from PubChem (CID 162415383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).