2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate

C16H21NO4 — CID 14031404

IUPAC2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)CC(c2ccccc2)N1C
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)14-12(15(18)20-3)10-13(17(14)2)11-8-6-5-7-9-11/h5-9,12-14H,4,10H2,1-3H3
InChIKeyMRWURBQZRMEGQA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.78
Rot. Bonds4

About 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate

2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate (PubChem CID 14031404) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
PubChem CID14031404
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)CC(c2ccccc2)N1C
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)14-12(15(18)20-3)10-13(17(14)2)11-8-6-5-7-9-11/h5-9,12-14H,4,10H2,1-3H3
InChIKeyMRWURBQZRMEGQA-UHFFFAOYSA-N
XLogP1.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 44572274
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786980
trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate (CID 14031404) is 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate is CCOC(=O)C1C(C(=O)OC)CC(c2ccccc2)N1C.
What is the InChIKey of 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate?
The InChIKey is MRWURBQZRMEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-16(19)14-12(15(18)20-3)10-13(17(14)2)11-8-6-5-7-9-11/h5-9,12-14H,4,10H2,1-3H3.
What are the key properties of 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate is sourced from PubChem (CID 14031404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).