tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate

C20H26BrNO4 — CID 155425802

IUPACtert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C20H26BrNO4/c1-20(2,3)26-19(24)22-12-15(23)11-18(22)17-10-14(21)4-5-16(17)13-6-8-25-9-7-13/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyVBJFRNXNNOJYQP-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate

tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 155425802) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate
PubChem CID155425802
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nametert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C20H26BrNO4/c1-20(2,3)26-19(24)22-12-15(23)11-18(22)17-10-14(21)4-5-16(17)13-6-8-25-9-7-13/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyVBJFRNXNNOJYQP-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate (CID 155425802) is tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)CC1c1cc(Br)ccc1C1CCOCC1.
What is the InChIKey of tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is VBJFRNXNNOJYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-20(2,3)26-19(24)22-12-15(23)11-18(22)17-10-14(21)4-5-16(17)13-6-8-25-9-7-13/h4-5,10,13,18H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 155425802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).