diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate

C19H25NO6 — CID 10021599

IUPACdiethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyGLJUOUFXBMNFKC-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.90
Rot. Bonds6

About diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 10021599) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
PubChem CID10021599
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namediethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyGLJUOUFXBMNFKC-UHFFFAOYSA-N
XLogP1.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761476
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate
CID 102242214
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
ethyl 13-(4-methoxyphenyl)-11-methyl-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
CID 139214163
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate (CID 10021599) is diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)CCN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is GLJUOUFXBMNFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-25-17(22)19(18(23)26-6-2)16(11-12-20(19)13(3)21)14-7-9-15(24-4)10-8-14/h7-10,16H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 10021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).