ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C17H21NO6 — CID 94076061

IUPACethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(N2C[C@@H](C(=O)OCC)CC2=O)c1
InChIInChI=1S/C17H21NO6/c1-4-23-16(20)11-6-7-14(22-3)13(8-11)18-10-12(9-15(18)19)17(21)24-5-2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyDIFRKVXLKAVKHU-LBPRGKRZSA-N
MW335.36 g/mol
LogP1.79
Rot. Bonds6

About ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94076061) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94076061
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nameethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(N2C[C@@H](C(=O)OCC)CC2=O)c1
InChIInChI=1S/C17H21NO6/c1-4-23-16(20)11-6-7-14(22-3)13(8-11)18-10-12(9-15(18)19)17(21)24-5-2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyDIFRKVXLKAVKHU-LBPRGKRZSA-N
XLogP1.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl 1-(5-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874034
ethyl (3R)-1-(2-chloro-5-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076078
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634356
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634409
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634469
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94076061) is ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1ccc(OC)c(N2C[C@@H](C(=O)OCC)CC2=O)c1.
What is the InChIKey of ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DIFRKVXLKAVKHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-23-16(20)11-6-7-14(22-3)13(8-11)18-10-12(9-15(18)19)17(21)24-5-2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94076061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).