tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C18H27BrN2O4S — CID 97172357

IUPACtert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-4-5-15(13-21)12-20-26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15,20H,4-5,10-13H2,1-3H3/t15-/m0/s1
InChIKeyVNWIFEJVQBZOLK-HNNXBMFYSA-N
MW447.40 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 97172357) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID97172357
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-4-5-15(13-21)12-20-26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15,20H,4-5,10-13H2,1-3H3/t15-/m0/s1
InChIKeyVNWIFEJVQBZOLK-HNNXBMFYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.51
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-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 97172357) is tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VNWIFEJVQBZOLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-4-5-15(13-21)12-20-26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15,20H,4-5,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).