methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate

C16H21NO6 — CID 67165242

IUPACmethyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2c(OC)cc(OC)cc2OC)CC(=O)N1C
InChIInChI=1S/C16H21NO6/c1-17-13(18)8-10(15(17)16(19)23-5)14-11(21-3)6-9(20-2)7-12(14)22-4/h6-7,10,15H,8H2,1-5H3/t10-,15+/m1/s1
InChIKeyWATRIVZUMSBBDY-BMIGLBTASA-N
MW323.35 g/mol
LogP1.20
Rot. Bonds5

About methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate

methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 67165242) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID67165242
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2c(OC)cc(OC)cc2OC)CC(=O)N1C
InChIInChI=1S/C16H21NO6/c1-17-13(18)8-10(15(17)16(19)23-5)14-11(21-3)6-9(20-2)7-12(14)22-4/h6-7,10,15H,8H2,1-5H3/t10-,15+/m1/s1
InChIKeyWATRIVZUMSBBDY-BMIGLBTASA-N
XLogP1.20
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate (CID 67165242) is methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2c(OC)cc(OC)cc2OC)CC(=O)N1C.
What is the InChIKey of methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is WATRIVZUMSBBDY-BMIGLBTASA-N. The full InChI is InChI=1S/C16H21NO6/c1-17-13(18)8-10(15(17)16(19)23-5)14-11(21-3)6-9(20-2)7-12(14)22-4/h6-7,10,15H,8H2,1-5H3/t10-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate?
methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67165242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).