tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate

C23H36ClNO6S — CID 59201550

IUPACtert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
SMILESCCC[C@](OCCOS(C)(=O)=O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36ClNO6S/c1-6-12-23(18-9-7-11-20(24)16-18,29-14-15-30-32(5,27)28)19-10-8-13-25(17-19)21(26)31-22(2,3)4/h7,9,11,16,19H,6,8,10,12-15,17H2,1-5H3/t19-,23+/m1/s1
InChIKeyWKBZEEILDFKIJW-XXBNENTESA-N
MW490.06 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate (PubChem CID 59201550) has the molecular formula C23H36ClNO6S and a molecular weight of 490.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
PubChem CID59201550
Molecular FormulaC23H36ClNO6S
Molecular Weight490.06 g/mol
Exact Mass489.20
IUPAC Nametert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
SMILESCCC[C@](OCCOS(C)(=O)=O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36ClNO6S/c1-6-12-23(18-9-7-11-20(24)16-18,29-14-15-30-32(5,27)28)19-10-8-13-25(17-19)21(26)31-22(2,3)4/h7,9,11,16,19H,6,8,10,12-15,17H2,1-5H3/t19-,23+/m1/s1
InChIKeyWKBZEEILDFKIJW-XXBNENTESA-N
XLogP4.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.06
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
CID 59419828
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
CID 58011497
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate (CID 59201550) is tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate is CCC[C@](OCCOS(C)(=O)=O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate?
The InChIKey is WKBZEEILDFKIJW-XXBNENTESA-N. The full InChI is InChI=1S/C23H36ClNO6S/c1-6-12-23(18-9-7-11-20(24)16-18,29-14-15-30-32(5,27)28)19-10-8-13-25(17-19)21(26)31-22(2,3)4/h7,9,11,16,19H,6,8,10,12-15,17H2,1-5H3/t19-,23+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate has a molecular weight of 490.06 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).