2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate

C16H21NO4 — CID 102082922

IUPAC2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N1
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)13-9-12(15(18)20-3)14(17-13)11-7-5-10(2)6-8-11/h5-8,12-14,17H,4,9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyJDCOPZOVNOYNDO-IHRRRGAJSA-N
MW291.35 g/mol
LogP1.75
Rot. Bonds4

About 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 102082922) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID102082922
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N1
InChIInChI=1S/C16H21NO4/c1-4-21-16(19)13-9-12(15(18)20-3)14(17-13)11-7-5-10(2)6-8-11/h5-8,12-14,17H,4,9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyJDCOPZOVNOYNDO-IHRRRGAJSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate (CID 102082922) is 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N1.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is JDCOPZOVNOYNDO-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-16(19)13-9-12(15(18)20-3)14(17-13)11-7-5-10(2)6-8-11/h5-8,12-14,17H,4,9H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102082922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).