(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid

C14H17NO4 — CID 118132939

IUPAC(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2[C@H](C(=O)O)C(=O)NC2(C)C)cc1
InChIInChI=1S/C14H17NO4/c1-14(2)11(10(13(17)18)12(16)15-14)8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11?/m0/s1
InChIKeyDYVPMPKFNJVMOY-VUWPPUDQSA-N
MW263.29 g/mol
LogP1.39
Rot. Bonds3

About (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid

(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132939) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132939
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2[C@H](C(=O)O)C(=O)NC2(C)C)cc1
InChIInChI=1S/C14H17NO4/c1-14(2)11(10(13(17)18)12(16)15-14)8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11?/m0/s1
InChIKeyDYVPMPKFNJVMOY-VUWPPUDQSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841264
N-palmitoyl-alpha,O-dimethyl-L-tyrosine
CID 146683250
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-3-pyrrolidinecarboxylate
CID 13248011
4-(3,4-Dimethoxy-phenyl)-2-oxo-pyrrolidine-3-carboxylic acid
CID 14537170
CID 145720609
CID 145720609
2-Ethyl-2-(4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-ol
CID 201512
NTSR-H4 inhibitor, 4
CID 134612344
(3S*,4S*)-4-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid
CID 72866515
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132886
Methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 122583178
Methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138990952
p-Isopropoxyphenylsuccinimide monohydrate
CID 145706356

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid (CID 118132939) is (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(C2[C@H](C(=O)O)C(=O)NC2(C)C)cc1.
What is the InChIKey of (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DYVPMPKFNJVMOY-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2)11(10(13(17)18)12(16)15-14)8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11?/m0/s1.
What are the key properties of (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid?
(3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).