tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate

C20H30N2O5S — CID 173112101

IUPACtert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=CCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(23)22-13-10-17(11-14-22)15-26-21-12-9-16-5-7-18(8-6-16)28(4,24)25/h5-8,12,17H,9-11,13-15H2,1-4H3
InChIKeyYVQLZTIWFQTIDL-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate (PubChem CID 173112101) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
PubChem CID173112101
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=CCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(23)22-13-10-17(11-14-22)15-26-21-12-9-16-5-7-18(8-6-16)28(4,24)25/h5-8,12,17H,9-11,13-15H2,1-4H3
InChIKeyYVQLZTIWFQTIDL-UHFFFAOYSA-N
XLogP3.28
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate (CID 173112101) is tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CON=CCc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YVQLZTIWFQTIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-20(2,3)27-19(23)22-13-10-17(11-14-22)15-26-21-12-9-16-5-7-18(8-6-16)28(4,24)25/h5-8,12,17H,9-11,13-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 173112101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).