5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

C12H20BrNO3 — CID 152726112

IUPAC5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC(Br)C(=O)C1(C)C
InChIInChI=1S/C12H20BrNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17)
InChIKeyZWQCFQDNJVTPNB-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.75
Rot. Bonds

About 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (PubChem CID 152726112) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
PubChem CID152726112
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC(Br)C(=O)C1(C)C
InChIInChI=1S/C12H20BrNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17)
InChIKeyZWQCFQDNJVTPNB-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90355706
4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid
CID 118868308
1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174225723
(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 66669431
3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174215664
2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 66733574
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152
2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
3,3-dimethyl-4-methylidenepyrrolidine-1,2-dicarboxylic acid
CID 91307252
2-tert-butyl-3-hydroxy-4-methylpyrrolidine-1-carboxylic acid
CID 174237970
3-tert-butyl-6-pyridin-2-yl-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 174209230
8-benzyl-1-tert-butyl-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 68926998

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (CID 152726112) is 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is CC(C)(C)C1N(C(=O)O)CC(Br)C(=O)C1(C)C.
What is the InChIKey of 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The InChIKey is ZWQCFQDNJVTPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17).
What are the key properties of 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid has a molecular weight of 306.20 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 152726112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).