methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H17NO3 — CID 804856

IUPACmethyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-12(6-10(9)2)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyPYMAVONUJAAVEB-NSHDSACASA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds2

About methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 804856) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID804856
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-12(6-10(9)2)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyPYMAVONUJAAVEB-NSHDSACASA-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 (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
(3R)-1-(3,4-dimethylphenyl)-N-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40965706
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 7438951

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 804856) is methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PYMAVONUJAAVEB-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-12(6-10(9)2)15-8-11(7-13(15)16)14(17)18-3/h4-6,11H,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-(3,4-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 (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 804856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).