methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate

C26H28FNO2 — CID 162415181

IUPACmethyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate
SMILESCC[C@@](CN(Cc1ccccc1)Cc1cccc(F)c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-26(25(29)30-2,23-14-8-5-9-15-23)20-28(18-21-11-6-4-7-12-21)19-22-13-10-16-24(27)17-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1
InChIKeyUNKHHRXONHKGJY-SANMLTNESA-N
MW405.51 g/mol
LogP5.35
Rot. Bonds9

About methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate

methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate (PubChem CID 162415181) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate
PubChem CID162415181
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Namemethyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate
SMILESCC[C@@](CN(Cc1ccccc1)Cc1cccc(F)c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-26(25(29)30-2,23-14-8-5-9-15-23)20-28(18-21-11-6-4-7-12-21)19-22-13-10-16-24(27)17-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1
InChIKeyUNKHHRXONHKGJY-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

Analyze methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate?
The IUPAC name of methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate (CID 162415181) is methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate?
The canonical SMILES for methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate is CC[C@@](CN(Cc1ccccc1)Cc1cccc(F)c1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate?
The InChIKey is UNKHHRXONHKGJY-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-26(25(29)30-2,23-14-8-5-9-15-23)20-28(18-21-11-6-4-7-12-21)19-22-13-10-16-24(27)17-22/h4-17H,3,18-20H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate?
methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate 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-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate is sourced from PubChem (CID 162415181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).