ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C20H24N2O6 — CID 94076249

IUPACethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OCC)CC3=O)cc2)C1
InChIInChI=1S/C20H24N2O6/c1-3-27-19(25)13-9-17(23)21(11-13)15-5-7-16(8-6-15)22-12-14(10-18(22)24)20(26)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+
InChIKeyQNMKCTBNQSPVAW-OKILXGFUSA-N
MW388.42 g/mol
LogP1.52
Rot. Bonds6

About ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94076249) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94076249
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Nameethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OCC)CC3=O)cc2)C1
InChIInChI=1S/C20H24N2O6/c1-3-27-19(25)13-9-17(23)21(11-13)15-5-7-16(8-6-15)22-12-14(10-18(22)24)20(26)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+
InChIKeyQNMKCTBNQSPVAW-OKILXGFUSA-N
XLogP1.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42970092
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 94076249) is ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OCC)CC3=O)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QNMKCTBNQSPVAW-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-3-27-19(25)13-9-17(23)21(11-13)15-5-7-16(8-6-15)22-12-14(10-18(22)24)20(26)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+.
What are the key properties of ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94076249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).