2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C23H27N3O4 — CID 56504356

IUPAC2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(CCC(=O)NCCOC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C23H27N3O4/c1-17-5-7-18(8-6-17)9-10-21(27)25-12-13-30-23(29)19-14-22(28)26(15-19)16-20-4-2-3-11-24-20/h2-8,11,19H,9-10,12-16H2,1H3,(H,25,27)
InChIKeyZGRCVNNBZNLVRI-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.03
Rot. Bonds9

About 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 56504356) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID56504356
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(CCC(=O)NCCOC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C23H27N3O4/c1-17-5-7-18(8-6-17)9-10-21(27)25-12-13-30-23(29)19-14-22(28)26(15-19)16-20-4-2-3-11-24-20/h2-8,11,19H,9-10,12-16H2,1H3,(H,25,27)
InChIKeyZGRCVNNBZNLVRI-UHFFFAOYSA-N
XLogP2.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97155545
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72919255
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71987180
N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183926
N-[2-(3-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183927
5-oxo-N-[2-(3-propoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 131911884
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55683678
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 56504356) is 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is Cc1ccc(CCC(=O)NCCOC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is ZGRCVNNBZNLVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-17-5-7-18(8-6-17)9-10-21(27)25-12-13-30-23(29)19-14-22(28)26(15-19)16-20-4-2-3-11-24-20/h2-8,11,19H,9-10,12-16H2,1H3,(H,25,27).
What are the key properties of 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 56504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).