tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate

C17H26N2O4 — CID 18542765

IUPACtert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate
SMILESCOc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-7-13(8-10-19)22-14-6-5-12(18)11-15(14)21-4/h5-6,11,13H,7-10,18H2,1-4H3
InChIKeyQDRHRYSMMXBFFM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate (PubChem CID 18542765) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate
PubChem CID18542765
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate
SMILESCOc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-7-13(8-10-19)22-14-6-5-12(18)11-15(14)21-4/h5-6,11,13H,7-10,18H2,1-4H3
InChIKeyQDRHRYSMMXBFFM-UHFFFAOYSA-N
XLogP3.06
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate (CID 18542765) is tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate is COc1cc(N)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate?
The InChIKey is QDRHRYSMMXBFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-7-13(8-10-19)22-14-6-5-12(18)11-15(14)21-4/h5-6,11,13H,7-10,18H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-methoxyphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 18542765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).