1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate

C21H24BrNO5 — CID 59287130

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24BrNO5/c1-21(2,3)28-20(25)23-12-14(11-16(23)19(24)26-4)27-17-10-9-13-7-5-6-8-15(13)18(17)22/h5-10,14,16H,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyJZYFQTKEPULWOX-ZBFHGGJFSA-N
MW450.33 g/mol
LogP4.53
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 59287130) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID59287130
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24BrNO5/c1-21(2,3)28-20(25)23-12-14(11-16(23)19(24)26-4)27-17-10-9-13-7-5-6-8-15(13)18(17)22/h5-10,14,16H,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyJZYFQTKEPULWOX-ZBFHGGJFSA-N
XLogP4.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.53
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-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate (CID 59287130) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is JZYFQTKEPULWOX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-21(2,3)28-20(25)23-12-14(11-16(23)19(24)26-4)27-17-10-9-13-7-5-6-8-15(13)18(17)22/h5-10,14,16H,11-12H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 450.33 g/mol, XLogP of 4.53, 3 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-methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).