4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C11H18BrNO4 — CID 25271414

IUPAC4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C11H18BrNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyVNILBVOEUDJGJN-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.24
Rot. Bonds1

About 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 25271414) has the molecular formula C11H18BrNO4 and a molecular weight of 308.17 g/mol. Its IUPAC name is 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID25271414
Molecular FormulaC11H18BrNO4
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C11H18BrNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyVNILBVOEUDJGJN-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
1-(tert-Butoxycarbonyl)-4-fluoropiperidine-4-carboxylic Acid
CID 21050397
1-[(Tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 22169097
trans-1-Boc-3-methylpiperidine-4-carboxylic acid
CID 40478946
1-Tert-butyl 4-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate
CID 155821555
4-Bromo-1-ethoxycarbonyl-piperidine-4-carboxylic acid
CID 25271415
1-Tert-butyl 4-methyl 4-bromopiperidine-1,4-dicarboxylate
CID 118960487
(3R,4R)-rel-1-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid
CID 1502004
1-(Tert-butoxycarbonyl)-3-fluoropiperidine-4-carboxylic acid
CID 72698321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 25271414) is 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Br)(C(=O)O)CC1.
What is the InChIKey of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is VNILBVOEUDJGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 308.17 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25271414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).