methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate

C25H32N2O3 — CID 118737700

IUPACmethyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-4-3-16-27(19)17-14-21-7-11-23(12-8-21)22-9-5-20(6-10-22)13-15-26-24(28)18-25(29)30-2/h5-12,19H,3-4,13-18H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyXAFWLFYVMGYIOM-LJQANCHMSA-N
MW408.54 g/mol
LogP3.60
Rot. Bonds9

About methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate

methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate (PubChem CID 118737700) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate
PubChem CID118737700
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namemethyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-4-3-16-27(19)17-14-21-7-11-23(12-8-21)22-9-5-20(6-10-22)13-15-26-24(28)18-25(29)30-2/h5-12,19H,3-4,13-18H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyXAFWLFYVMGYIOM-LJQANCHMSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate 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 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate (CID 118737700) is methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate is COC(=O)CC(=O)NCCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate?
The InChIKey is XAFWLFYVMGYIOM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-4-3-16-27(19)17-14-21-7-11-23(12-8-21)22-9-5-20(6-10-22)13-15-26-24(28)18-25(29)30-2/h5-12,19H,3-4,13-18H2,1-2H3,(H,26,28)/t19-/m1/s1.
What are the key properties of methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate?
methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate has a molecular weight of 408.54 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]ethylamino]-3-oxopropanoate is sourced from PubChem (CID 118737700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).