tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate

C18H27BrN2O4S — CID 97174430

IUPACtert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-12-15-5-4-10-21(13-15)26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyOLIHCIIKXUVHLJ-OAHLLOKOSA-N
MW447.40 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate (PubChem CID 97174430) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
PubChem CID97174430
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-12-15-5-4-10-21(13-15)26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyOLIHCIIKXUVHLJ-OAHLLOKOSA-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 N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357
N-[[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901350
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
N-[[(3R)-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901348
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate (CID 97174430) is tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate?
The InChIKey is OLIHCIIKXUVHLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-12-15-5-4-10-21(13-15)26(23,24)16-8-6-14(11-19)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,22)/t15-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate 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 N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).