tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate

C20H29NO7S — CID 68984474

IUPACtert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29NO7S/c1-6-29(24,25)15-7-8-16(18(22)26-5)17(13-15)27-14-9-11-21(12-10-14)19(23)28-20(2,3)4/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyWGKMWQZKFSMKIL-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate

tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate (PubChem CID 68984474) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
PubChem CID68984474
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29NO7S/c1-6-29(24,25)15-7-8-16(18(22)26-5)17(13-15)27-14-9-11-21(12-10-14)19(23)28-20(2,3)4/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyWGKMWQZKFSMKIL-UHFFFAOYSA-N
XLogP3.05
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
CID 118294821
tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 172774319
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate
CID 91353543
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate (CID 68984474) is tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate is CCS(=O)(=O)c1ccc(C(=O)OC)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The InChIKey is WGKMWQZKFSMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-6-29(24,25)15-7-8-16(18(22)26-5)17(13-15)27-14-9-11-21(12-10-14)19(23)28-20(2,3)4/h7-8,13-14H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 68984474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).