2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate

C17H23NO4 — CID 14530645

IUPAC2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)13-10-12(15(19)21-4)14(18-13)11-8-6-5-7-9-11/h5-9,12-14,18H,10H2,1-4H3
InChIKeyAVPSMVJJOHFQAD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.22
Rot. Bonds3

About 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 14530645) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID14530645
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)13-10-12(15(19)21-4)14(18-13)11-8-6-5-7-9-11/h5-9,12-14,18H,10H2,1-4H3
InChIKeyAVPSMVJJOHFQAD-UHFFFAOYSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate (CID 14530645) is 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)C1CC(C(=O)OC(C)(C)C)NC1c1ccccc1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is AVPSMVJJOHFQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)13-10-12(15(19)21-4)14(18-13)11-8-6-5-7-9-11/h5-9,12-14,18H,10H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 14530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).