tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate

C10H16BrNO3 — CID 86276594

IUPACtert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Br)C1=O
InChIInChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3
InChIKeyNQHKGYXQIOQWKN-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate

tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate (PubChem CID 86276594) has the molecular formula C10H16BrNO3 and a molecular weight of 278.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
PubChem CID86276594
Molecular FormulaC10H16BrNO3
Molecular Weight278.15 g/mol
Exact Mass277.03
IUPAC Nametert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Br)C1=O
InChIInChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3
InChIKeyNQHKGYXQIOQWKN-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate
CID 160906280
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate (CID 86276594) is tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Br)C1=O.
What is the InChIKey of tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate?
The InChIKey is NQHKGYXQIOQWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate?
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate has a molecular weight of 278.15 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86276594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).