1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C20H27NO5 — CID 2385812

IUPAC1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5/c1-5-14-8-10-15(11-9-14)17(22)13-25-18(23)16-7-6-12-21(16)19(24)26-20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3/t16-/m0/s1
InChIKeyXDRCKXBILXDALT-INIZCTEOSA-N
MW361.44 g/mol
LogP3.37
Rot. Bonds5

About 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 2385812) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID2385812
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5/c1-5-14-8-10-15(11-9-14)17(22)13-25-18(23)16-7-6-12-21(16)19(24)26-20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3/t16-/m0/s1
InChIKeyXDRCKXBILXDALT-INIZCTEOSA-N
XLogP3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 2385812) is 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is XDRCKXBILXDALT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-14-8-10-15(11-9-14)17(22)13-25-18(23)16-7-6-12-21(16)19(24)26-20(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 2385812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).