(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H23NO4 — CID 9057540

IUPAC(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C21H23NO4/c1-4-25-19-8-6-5-7-18(19)22-13-16(12-20(22)23)21(24)26-17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyPHCNKTNFQWJWPG-INIZCTEOSA-N
MW353.42 g/mol
LogP3.66
Rot. Bonds5

About (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057540) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057540
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C21H23NO4/c1-4-25-19-8-6-5-7-18(19)22-13-16(12-20(22)23)21(24)26-17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyPHCNKTNFQWJWPG-INIZCTEOSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165
(3S)-1-(2-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2684734
1-(2-ethoxyphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113188193

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057540) is (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O.
What is the InChIKey of (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PHCNKTNFQWJWPG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-25-19-8-6-5-7-18(19)22-13-16(12-20(22)23)21(24)26-17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).