tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate

C18H26ClFN2O4S — CID 97174310

IUPACtert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)21-11-13-7-4-5-10-22(13)27(24,25)12-14-15(19)8-6-9-16(14)20/h6,8-9,13H,4-5,7,10-12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyDHZPAURJLDIOJA-CYBMUJFWSA-N
MW420.93 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate (PubChem CID 97174310) has the molecular formula C18H26ClFN2O4S and a molecular weight of 420.93 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate
PubChem CID97174310
Molecular FormulaC18H26ClFN2O4S
Molecular Weight420.93 g/mol
Exact Mass420.13
IUPAC Nametert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)21-11-13-7-4-5-10-22(13)27(24,25)12-14-15(19)8-6-9-16(14)20/h6,8-9,13H,4-5,7,10-12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyDHZPAURJLDIOJA-CYBMUJFWSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
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-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
CID 97174304
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
1-[[1-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 112820138
tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174391
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate (CID 97174310) is tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is DHZPAURJLDIOJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)21-11-13-7-4-5-10-22(13)27(24,25)12-14-15(19)8-6-9-16(14)20/h6,8-9,13H,4-5,7,10-12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 420.93 g/mol, XLogP of 3.69, 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-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).