tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate

C42H66N2O7S2 — CID 159337359

IUPACtert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33NO4S.C21H33NO3S/c1-21(2,3)26-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)27(4,24)25;1-21(2,3)25-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)26(4)24/h9-12,18H,5-8,13-16H2,1-4H3;9-12,18H,5-8,13-16H2,1-4H3
InChIKeyLFSCVJTVTHCVNS-UHFFFAOYSA-N
MW775.13 g/mol
LogP9.23
Rot. Bonds12

About tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate (PubChem CID 159337359) has the molecular formula C42H66N2O7S2 and a molecular weight of 775.13 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
PubChem CID159337359
Molecular FormulaC42H66N2O7S2
Molecular Weight775.13 g/mol
Exact Mass774.43
IUPAC Nametert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33NO4S.C21H33NO3S/c1-21(2,3)26-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)27(4,24)25;1-21(2,3)25-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)26(4)24/h9-12,18H,5-8,13-16H2,1-4H3;9-12,18H,5-8,13-16H2,1-4H3
InChIKeyLFSCVJTVTHCVNS-UHFFFAOYSA-N
XLogP9.23
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
CID 173112101
tert-butyl 4-[2-[4-[2-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylsulfonyl]phenyl]ethylsulfanyl]ethyl]phenyl]sulfonylethyl]piperidine-1-carboxylate
CID 141091777
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate (CID 159337359) is tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The InChIKey is LFSCVJTVTHCVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S.C21H33NO3S/c1-21(2,3)26-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)27(4,24)25;1-21(2,3)25-20(23)22-15-13-18(14-16-22)8-6-5-7-17-9-11-19(12-10-17)26(4)24/h9-12,18H,5-8,13-16H2,1-4H3;9-12,18H,5-8,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate has a molecular weight of 775.13 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 159337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).