methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C20H19N3O4 — CID 57167841

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cn3)cc2)NC1=O
InChIInChI=1S/C20H19N3O4/c1-26-19(24)9-15-8-16(23-20(15)25)12-27-17-5-3-14(4-6-17)18-7-2-13(10-21)11-22-18/h2-7,11,15-16H,8-9,12H2,1H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyFPWLJOPUSIQTMH-HOTGVXAUSA-N
MW365.39 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57167841) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID57167841
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cn3)cc2)NC1=O
InChIInChI=1S/C20H19N3O4/c1-26-19(24)9-15-8-16(23-20(15)25)12-27-17-5-3-14(4-6-17)18-7-2-13(10-21)11-22-18/h2-7,11,15-16H,8-9,12H2,1H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyFPWLJOPUSIQTMH-HOTGVXAUSA-N
XLogP2.07
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate 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 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 57167841) is methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cn3)cc2)NC1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is FPWLJOPUSIQTMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-19(24)9-15-8-16(23-20(15)25)12-27-17-5-3-14(4-6-17)18-7-2-13(10-21)11-22-18/h2-7,11,15-16H,8-9,12H2,1H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 365.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57167841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).