2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

C23H26BrNO5 — CID 58499000

IUPAC2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26BrNO5/c1-14-5-10-19(25(14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,19H,5,10,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyVNKYTGMAZMFEMA-LIRRHRJNSA-N
MW476.37 g/mol
LogP5.12
Rot. Bonds4

About 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 58499000) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID58499000
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26BrNO5/c1-14-5-10-19(25(14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,19H,5,10,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyVNKYTGMAZMFEMA-LIRRHRJNSA-N
XLogP5.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (CID 58499000) is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is VNKYTGMAZMFEMA-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-14-5-10-19(25(14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,19H,5,10,13H2,1-4H3/t14-,19-/m0/s1.
What are the key properties of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 476.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58499000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).