1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate

C12H20BrNO4 — CID 118960487

IUPAC1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20BrNO4/c1-11(2,3)18-10(16)14-7-5-12(13,6-8-14)9(15)17-4/h5-8H2,1-4H3
InChIKeyHOZFXBRXGOANCK-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.32
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate (PubChem CID 118960487) has the molecular formula C12H20BrNO4 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate
PubChem CID118960487
Molecular FormulaC12H20BrNO4
Molecular Weight322.20 g/mol
Exact Mass321.06
IUPAC Name1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20BrNO4/c1-11(2,3)18-10(16)14-7-5-12(13,6-8-14)9(15)17-4/h5-8H2,1-4H3
InChIKeyHOZFXBRXGOANCK-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate (CID 118960487) is 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate is COC(=O)C1(Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate?
The InChIKey is HOZFXBRXGOANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO4/c1-11(2,3)18-10(16)14-7-5-12(13,6-8-14)9(15)17-4/h5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate has a molecular weight of 322.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-bromopiperidine-1,4-dicarboxylate is sourced from PubChem (CID 118960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).