butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C23H26N2O5 — CID 9004965

IUPACbutyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H26N2O5/c1-3-4-13-30-23(28)16-5-7-18(8-6-16)24-22(27)17-14-21(26)25(15-17)19-9-11-20(29-2)12-10-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyXDUVKZBOKUAJPD-QGZVFWFLSA-N
MW410.47 g/mol
LogP3.64
Rot. Bonds8

About butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9004965) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9004965
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebutyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H26N2O5/c1-3-4-13-30-23(28)16-5-7-18(8-6-16)24-22(27)17-14-21(26)25(15-17)19-9-11-20(29-2)12-10-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyXDUVKZBOKUAJPD-QGZVFWFLSA-N
XLogP3.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-butoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785661
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9056132
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18287745
(3S)-N-(4-acetylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1088212
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
propan-2-yl 4-[[(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 7477482

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9004965) is butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is XDUVKZBOKUAJPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-4-13-30-23(28)16-5-7-18(8-6-16)24-22(27)17-14-21(26)25(15-17)19-9-11-20(29-2)12-10-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 410.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9004965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).