4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate

C17H22BrNO4 — CID 11581771

IUPAC4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-15(20)12-9-13(16(21)22-4)19-14(12)10-5-7-11(18)8-6-10/h5-8,12-14,19H,9H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyQJDJAQAKAVAHEC-IHRRRGAJSA-N
MW384.27 g/mol
LogP2.98
Rot. Bonds3

About 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 11581771) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID11581771
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C17H22BrNO4/c1-17(2,3)23-15(20)12-9-13(16(21)22-4)19-14(12)10-5-7-11(18)8-6-10/h5-8,12-14,19H,9H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyQJDJAQAKAVAHEC-IHRRRGAJSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate (CID 11581771) is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is QJDJAQAKAVAHEC-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-17(2,3)23-15(20)12-9-13(16(21)22-4)19-14(12)10-5-7-11(18)8-6-10/h5-8,12-14,19H,9H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 11581771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).