tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate

C50H78N2O9S2 — CID 161405873

IUPACtert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)CCCS(C)(=O)=O)cc2)CC1.CS(=O)CCCC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H39NO5S.C25H39NO4S/c1-25(2,3)31-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-32(4,29)30;1-25(2,3)30-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-31(4)29/h11-14,21H,5-10,15-19H2,1-4H3;11-14,21H,5-10,15-19H2,1-4H3
InChIKeyVUVDPPFHILPEQU-UHFFFAOYSA-N
MW915.31 g/mol
LogP10.44
Rot. Bonds20

About tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate (PubChem CID 161405873) has the molecular formula C50H78N2O9S2 and a molecular weight of 915.31 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate
PubChem CID161405873
Molecular FormulaC50H78N2O9S2
Molecular Weight915.31 g/mol
Exact Mass914.51
IUPAC Nametert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)CCCS(C)(=O)=O)cc2)CC1.CS(=O)CCCC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H39NO5S.C25H39NO4S/c1-25(2,3)31-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-32(4,29)30;1-25(2,3)30-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-31(4)29/h11-14,21H,5-10,15-19H2,1-4H3;11-14,21H,5-10,15-19H2,1-4H3
InChIKeyVUVDPPFHILPEQU-UHFFFAOYSA-N
XLogP10.44
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.31
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[Cyclopropyl-(4'-methanesulfonylmethyl-biphenyl-4-carbonyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 89995615
Tert-butyl 4-methyl-4-[4-(4-methylsulfonylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
CID 15550619
3-Methyl-1-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]butan-1-one
CID 58143883
2-(4-Benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144341
1-[4-[2-[4-(Tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one
CID 58144557
[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-[4-(3-methylsulfonylpropyl)piperidin-1-yl]methanone
CID 147439833
5-[1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]benzoyl]piperidin-4-yl]pentan-2-one
CID 149180968
2-(4-Butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 158324264
Barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide
CID 159174929
(4-Methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone
CID 159191042
Tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
CID 159487132
(1,1-Dioxo-1,4-thiazinan-4-yl)-(4-propan-2-ylphenyl)methanone;(4-ethylsulfonylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 160814577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate (CID 161405873) is tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)CCCS(C)(=O)=O)cc2)CC1.CS(=O)CCCC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate?
The InChIKey is VUVDPPFHILPEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5S.C25H39NO4S/c1-25(2,3)31-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-32(4,29)30;1-25(2,3)30-24(28)26-17-15-21(16-18-26)9-6-5-8-20-11-13-22(14-12-20)23(27)10-7-19-31(4)29/h11-14,21H,5-10,15-19H2,1-4H3;11-14,21H,5-10,15-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate has a molecular weight of 915.31 g/mol, XLogP of 10.44, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 161405873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).