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

C18H20N2O6 — CID 94076246

IUPACmethyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OC)CC3=O)cc2)C1
InChIInChI=1S/C18H20N2O6/c1-25-17(23)11-7-15(21)19(9-11)13-3-5-14(6-4-13)20-10-12(8-16(20)22)18(24)26-2/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyQAOBUIYOFZZOEG-TXEJJXNPSA-N
MW360.37 g/mol
LogP0.74
Rot. Bonds4

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

methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94076246) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94076246
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OC)CC3=O)cc2)C1
InChIInChI=1S/C18H20N2O6/c1-25-17(23)11-7-15(21)19(9-11)13-3-5-14(6-4-13)20-10-12(8-16(20)22)18(24)26-2/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyQAOBUIYOFZZOEG-TXEJJXNPSA-N
XLogP0.74
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693266
methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 134112418
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
methyl 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 10084873
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-[4-[acetyl(methyl)amino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693024
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 50879682
methyl 1-(6-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694749

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 94076246) is methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)OC)CC3=O)cc2)C1.
What is the InChIKey of methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QAOBUIYOFZZOEG-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-25-17(23)11-7-15(21)19(9-11)13-3-5-14(6-4-13)20-10-12(8-16(20)22)18(24)26-2/h3-6,11-12H,7-10H2,1-2H3/t11-,12+.
What are the key properties of methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94076246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).