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

C21H21NO6 — CID 8961223

IUPAC(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C(=O)OC)cc2)CC1=O
InChIInChI=1S/C21H21NO6/c1-3-27-18-7-5-4-6-17(18)22-13-15(12-19(22)23)21(25)28-16-10-8-14(9-11-16)20(24)26-2/h4-11,15H,3,12-13H2,1-2H3/t15-/m0/s1
InChIKeyWGCBJXVZFUKBRQ-HNNXBMFYSA-N
MW383.40 g/mol
LogP2.83
Rot. Bonds6

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

(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8961223) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8961223
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C(=O)OC)cc2)CC1=O
InChIInChI=1S/C21H21NO6/c1-3-27-18-7-5-4-6-17(18)22-13-15(12-19(22)23)21(25)28-16-10-8-14(9-11-16)20(24)26-2/h4-11,15H,3,12-13H2,1-2H3/t15-/m0/s1
InChIKeyWGCBJXVZFUKBRQ-HNNXBMFYSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059416
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(3S)-1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2713254

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8961223) is (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C(=O)OC)cc2)CC1=O.
What is the InChIKey of (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WGCBJXVZFUKBRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-27-18-7-5-4-6-17(18)22-13-15(12-19(22)23)21(25)28-16-10-8-14(9-11-16)20(24)26-2/h4-11,15H,3,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8961223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).