tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate

C20H29NO6S — CID 66559776

IUPACtert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H29NO6S/c1-13-11-16(17(28(6,24)25)12-15(13)18(22)26-5)14-7-9-21(10-8-14)19(23)27-20(2,3)4/h11-12,14H,7-10H2,1-6H3
InChIKeyYPMYKPOHFJLYRQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate (PubChem CID 66559776) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
PubChem CID66559776
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H29NO6S/c1-13-11-16(17(28(6,24)25)12-15(13)18(22)26-5)14-7-9-21(10-8-14)19(23)27-20(2,3)4/h11-12,14H,7-10H2,1-6H3
InChIKeyYPMYKPOHFJLYRQ-UHFFFAOYSA-N
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate (CID 66559776) is tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate is COC(=O)c1cc(S(C)(=O)=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate?
The InChIKey is YPMYKPOHFJLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-13-11-16(17(28(6,24)25)12-15(13)18(22)26-5)14-7-9-21(10-8-14)19(23)27-20(2,3)4/h11-12,14H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 66559776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).