tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate

C20H31NO6S — CID 58011497

IUPACtert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(OCCOS(C)(=O)=O)c2ccccc2)C1
InChIInChI=1S/C20H31NO6S/c1-20(2,3)27-19(22)21-12-8-11-17(15-21)18(16-9-6-5-7-10-16)25-13-14-26-28(4,23)24/h5-7,9-10,17-18H,8,11-15H2,1-4H3
InChIKeyBDBLMYYIBRKCCU-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.37
Rot. Bonds7

About tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate (PubChem CID 58011497) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
PubChem CID58011497
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Nametert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(OCCOS(C)(=O)=O)c2ccccc2)C1
InChIInChI=1S/C20H31NO6S/c1-20(2,3)27-19(22)21-12-8-11-17(15-21)18(16-9-6-5-7-10-16)25-13-14-26-28(4,23)24/h5-7,9-10,17-18H,8,11-15H2,1-4H3
InChIKeyBDBLMYYIBRKCCU-UHFFFAOYSA-N
XLogP3.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.37
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 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl (3R)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxypropyl]piperidine-1-carboxylate
CID 171613128
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidine-1-carbonyl chloride
CID 87303059
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate (CID 58011497) is tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(OCCOS(C)(=O)=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate?
The InChIKey is BDBLMYYIBRKCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6S/c1-20(2,3)27-19(22)21-12-8-11-17(15-21)18(16-9-6-5-7-10-16)25-13-14-26-28(4,23)24/h5-7,9-10,17-18H,8,11-15H2,1-4H3.
What are the key properties of tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58011497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).