tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate

C20H31NO5S — CID 166066093

IUPACtert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-17(12-14-21)10-7-15-25-27(23,24)16-18-8-5-4-6-9-18/h4-6,8-9,17H,7,10-16H2,1-3H3
InChIKeyIKPXNHUYUCLOAN-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate

tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 166066093) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID166066093
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-17(12-14-21)10-7-15-25-27(23,24)16-18-8-5-4-6-9-18/h4-6,8-9,17H,7,10-16H2,1-3H3
InChIKeyIKPXNHUYUCLOAN-UHFFFAOYSA-N
XLogP3.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate (CID 166066093) is tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is IKPXNHUYUCLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-17(12-14-21)10-7-15-25-27(23,24)16-18-8-5-4-6-9-18/h4-6,8-9,17H,7,10-16H2,1-3H3.
What are the key properties of tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 166066093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).