methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H17NO3 — CID 94075686

IUPACmethyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-10(2)12(6-9)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyGXIZDMZCMPEBMZ-LLVKDONJSA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds2

About methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075686) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075686
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-10(2)12(6-9)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyGXIZDMZCMPEBMZ-LLVKDONJSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
methyl 1-(2-acetamido-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693037
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 54792505
(2-chlorophenyl) (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057079
1-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17151802
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051576
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075686) is methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1.
What is the InChIKey of methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GXIZDMZCMPEBMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-10(2)12(6-9)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).