tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C17H25BrN2O4S — CID 97171763

IUPACtert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(CBr)c2)C1
InChIInChI=1S/C17H25BrN2O4S/c1-17(2,3)24-16(21)20-9-5-7-14(12-20)19-25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14,19H,5,7,9,11-12H2,1-3H3/t14-/m1/s1
InChIKeyWFUPSZHZOJAHIO-CQSZACIVSA-N
MW433.37 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 97171763) has the molecular formula C17H25BrN2O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID97171763
Molecular FormulaC17H25BrN2O4S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Nametert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(CBr)c2)C1
InChIInChI=1S/C17H25BrN2O4S/c1-17(2,3)24-16(21)20-9-5-7-14(12-20)19-25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14,19H,5,7,9,11-12H2,1-3H3/t14-/m1/s1
InChIKeyWFUPSZHZOJAHIO-CQSZACIVSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 97171763) is tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(CBr)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WFUPSZHZOJAHIO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25BrN2O4S/c1-17(2,3)24-16(21)20-9-5-7-14(12-20)19-25(22,23)15-8-4-6-13(10-15)11-18/h4,6,8,10,14,19H,5,7,9,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 433.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97171763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).