ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate

C14H17NO3 — CID 67205661

IUPACethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](c2cccc(C)c2)NC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-8-12(15-13(11)16)10-6-4-5-9(2)7-10/h4-7,11-12H,3,8H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeySJJMDDVWMPQLJM-RYUDHWBXSA-N
MW247.29 g/mol
LogP1.74
Rot. Bonds3

About ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate

ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 67205661) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID67205661
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](c2cccc(C)c2)NC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-8-12(15-13(11)16)10-6-4-5-9(2)7-10/h4-7,11-12H,3,8H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeySJJMDDVWMPQLJM-RYUDHWBXSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 83819738
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ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
propyl (4S)-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488793
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910
7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 71651025
ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227973
N,N-diethyl-2-[4-(3-methylphenyl)-2,6-dioxo-1,3-diazinan-1-yl]acetamide
CID 136575875
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374269

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate (CID 67205661) is ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C[C@@H](c2cccc(C)c2)NC1=O.
What is the InChIKey of ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is SJJMDDVWMPQLJM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)11-8-12(15-13(11)16)10-6-4-5-9(2)7-10/h4-7,11-12H,3,8H2,1-2H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 67205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).