tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

C20H28N4O5 — CID 89127586

IUPACtert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(COC3CCN(C(=O)OC(C)(C)C)CC3)no2)cc1N
InChIInChI=1S/C20H28N4O5/c1-20(2,3)28-19(25)24-9-7-14(8-10-24)27-12-17-22-18(29-23-17)13-5-6-16(26-4)15(21)11-13/h5-6,11,14H,7-10,12,21H2,1-4H3
InChIKeyPFVNCTBZFQRTGO-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (PubChem CID 89127586) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
PubChem CID89127586
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(COC3CCN(C(=O)OC(C)(C)C)CC3)no2)cc1N
InChIInChI=1S/C20H28N4O5/c1-20(2,3)28-19(25)24-9-7-14(8-10-24)27-12-17-22-18(29-23-17)13-5-6-16(26-4)15(21)11-13/h5-6,11,14H,7-10,12,21H2,1-4H3
InChIKeyPFVNCTBZFQRTGO-UHFFFAOYSA-N
XLogP3.24
TPSA112.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
tert-butyl 4-[[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022777
tert-butyl 4-[[5-[4-(propylcarbamoyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022723
2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid
CID 71228446
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63744295
tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 86280107
tert-butyl 4-[[3-(3,4-dimethoxybenzoyl)phenyl]methoxy]piperidine-1-carboxylate
CID 140923020
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073372
tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 143388143
tert-butyl 4-[(6-amino-3-pyridinyl)methoxy]piperidine-1-carboxylate
CID 141417890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (CID 89127586) is tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is COc1ccc(-c2nc(COC3CCN(C(=O)OC(C)(C)C)CC3)no2)cc1N.
What is the InChIKey of tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is PFVNCTBZFQRTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-20(2,3)28-19(25)24-9-7-14(8-10-24)27-12-17-22-18(29-23-17)13-5-6-16(26-4)15(21)11-13/h5-6,11,14H,7-10,12,21H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 89127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).