tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate

C16H24N2O3 — CID 165111874

IUPACtert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
SMILES[2H]c1c([2H])c(OC2CCN(C(=O)OC(C)(C)C)CC2)c([2H])c([2H])c1N
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11,17H2,1-3H3/i4D,5D,6D,7D
InChIKeyWEIBGUDKHYWNMW-UGWFXTGHSA-N
MW296.40 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate (PubChem CID 165111874) has the molecular formula C16H24N2O3 and a molecular weight of 296.40 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
PubChem CID165111874
Molecular FormulaC16H24N2O3
Molecular Weight296.40 g/mol
Exact Mass296.20
IUPAC Nametert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
SMILES[2H]c1c([2H])c(OC2CCN(C(=O)OC(C)(C)C)CC2)c([2H])c([2H])c1N
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11,17H2,1-3H3/i4D,5D,6D,7D
InChIKeyWEIBGUDKHYWNMW-UGWFXTGHSA-N
XLogP3.05
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690416
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate (CID 165111874) is tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate is [2H]c1c([2H])c(OC2CCN(C(=O)OC(C)(C)C)CC2)c([2H])c([2H])c1N.
What is the InChIKey of tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate?
The InChIKey is WEIBGUDKHYWNMW-UGWFXTGHSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11,17H2,1-3H3/i4D,5D,6D,7D.
What are the key properties of tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 165111874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).