tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate

C22H34N2O6 — CID 142076376

IUPACtert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O6/c1-15(12-20(25)27-5)14-28-19-13-16(23)6-7-18(19)29-17-8-10-24(11-9-17)21(26)30-22(2,3)4/h6-7,13,15,17H,8-12,14,23H2,1-5H3
InChIKeyVKUJLAJLTIIZCJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.63
Rot. Bonds7

About tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 142076376) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate
PubChem CID142076376
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nametert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O6/c1-15(12-20(25)27-5)14-28-19-13-16(23)6-7-18(19)29-17-8-10-24(11-9-17)21(26)30-22(2,3)4/h6-7,13,15,17H,8-12,14,23H2,1-5H3
InChIKeyVKUJLAJLTIIZCJ-UHFFFAOYSA-N
XLogP3.63
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate (CID 142076376) is tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate is COC(=O)CC(C)COc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is VKUJLAJLTIIZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-15(12-20(25)27-5)14-28-19-13-16(23)6-7-18(19)29-17-8-10-24(11-9-17)21(26)30-22(2,3)4/h6-7,13,15,17H,8-12,14,23H2,1-5H3.
What are the key properties of tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 142076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).