benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate

C21H31NO6S — CID 166078074

IUPACbenzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)S(=O)(=O)OC1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C21H31NO6S/c1-21(2,3)29(24,25)28-19-13-18(14-19)27-17-9-11-22(12-10-17)20(23)26-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3
InChIKeyZXQOXIBSEBXBLQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.48
Rot. Bonds6

About benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate

benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate (PubChem CID 166078074) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
PubChem CID166078074
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Namebenzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)S(=O)(=O)OC1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C21H31NO6S/c1-21(2,3)29(24,25)28-19-13-18(14-19)27-17-9-11-22(12-10-17)20(23)26-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3
InChIKeyZXQOXIBSEBXBLQ-UHFFFAOYSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
CID 166496473
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate (CID 166078074) is benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate is CC(C)(C)S(=O)(=O)OC1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate?
The InChIKey is ZXQOXIBSEBXBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-21(2,3)29(24,25)28-19-13-18(14-19)27-17-9-11-22(12-10-17)20(23)26-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3.
What are the key properties of benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate?
benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 166078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).