methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

C13H15NO4 — CID 134409869

IUPACmethyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C13H15NO4/c1-17-9-5-3-4-8(6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)/t10-,11?/m1/s1
InChIKeyNDXWGCYNGONDTD-NFJWQWPMSA-N
MW249.27 g/mol
LogP0.70
Rot. Bonds3

About methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 134409869) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID134409869
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C13H15NO4/c1-17-9-5-3-4-8(6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)/t10-,11?/m1/s1
InChIKeyNDXWGCYNGONDTD-NFJWQWPMSA-N
XLogP0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
(3R,4S)-4-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 126653334
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
methyl (2R,3R)-2-(3-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylate
CID 101100237
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
4-(3-methoxyphenyl)-3-methylpiperidine-2,6-dione
CID 79317793
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
methyl (3R,5R)-5-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 134409869) is methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NC[C@@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is NDXWGCYNGONDTD-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-9-5-3-4-8(6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)/t10-,11?/m1/s1.
What are the key properties of methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 134409869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).