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

C11H17BrNO4- — CID 170991967

IUPAC4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
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)/p-1
InChIKeyVNILBVOEUDJGJN-UHFFFAOYSA-M
MW307.16 g/mol
LogP0.90
Rot. Bonds1

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

4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (PubChem CID 170991967) has the molecular formula C11H17BrNO4- and a molecular weight of 307.16 g/mol. Its IUPAC name is 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
PubChem CID170991967
Molecular FormulaC11H17BrNO4-
Molecular Weight307.16 g/mol
Exact Mass306.03
IUPAC Name4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
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)/p-1
InChIKeyVNILBVOEUDJGJN-UHFFFAOYSA-M
XLogP0.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 139270550
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-1-ylpiperidine-4-carboxylate
CID 171136657
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
hydroxy-methylidene-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 145480180
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The IUPAC name of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (CID 170991967) is 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The canonical SMILES for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate 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-carboxylate?
The InChIKey is VNILBVOEUDJGJN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate has a molecular weight of 307.16 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 170991967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).