tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate

C18H27BrN2O4S — CID 97174304

IUPACtert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-13-15-8-4-5-10-21(15)26(23,24)16-9-6-7-14(11-16)12-19/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeySYAOCZYUNQCETQ-OAHLLOKOSA-N
MW447.40 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate (PubChem CID 97174304) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
PubChem CID97174304
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-13-15-8-4-5-10-21(15)26(23,24)16-9-6-7-14(11-16)12-19/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeySYAOCZYUNQCETQ-OAHLLOKOSA-N
XLogP3.65
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 ≤ 53.65
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-methylsulfonylpiperidin-2-yl)methyl]carbamate
CID 59478990
tert-butyl N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]carbamate
CID 126850171
tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
CID 170640067
tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate
CID 97174310
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 60602632
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
[1-[3-(aminomethyl)phenyl]sulfonylazepan-2-yl]methanol
CID 116634411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate (CID 97174304) is tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)c1cccc(CBr)c1.
What is the InChIKey of tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The InChIKey is SYAOCZYUNQCETQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)20-13-15-8-4-5-10-21(15)26(23,24)16-9-6-7-14(11-16)12-19/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,20,22)/t15-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate has a molecular weight of 447.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).