tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate

C21H34N2O3 — CID 118936164

IUPACtert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
SMILESCC(C)Oc1cc(C2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)ccc1N
InChIInChI=1S/C21H34N2O3/c1-13(2)25-19-12-16(8-9-18(19)22)17-10-14(3)23(15(4)11-17)20(24)26-21(5,6)7/h8-9,12-15,17H,10-11,22H2,1-7H3
InChIKeyMSYGBYIVQBDIQM-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate

tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 118936164) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
PubChem CID118936164
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
SMILESCC(C)Oc1cc(C2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)ccc1N
InChIInChI=1S/C21H34N2O3/c1-13(2)25-19-12-16(8-9-18(19)22)17-10-14(3)23(15(4)11-17)20(24)26-21(5,6)7/h8-9,12-15,17H,10-11,22H2,1-7H3
InChIKeyMSYGBYIVQBDIQM-UHFFFAOYSA-N
XLogP4.95
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678701
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl 4-(4-formamido-3-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 101043182
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate
CID 150694726
tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane
CID 142164394
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate (CID 118936164) is tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate is CC(C)Oc1cc(C2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)ccc1N.
What is the InChIKey of tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is MSYGBYIVQBDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-13(2)25-19-12-16(8-9-18(19)22)17-10-14(3)23(15(4)11-17)20(24)26-21(5,6)7/h8-9,12-15,17H,10-11,22H2,1-7H3.
What are the key properties of tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.95, 3 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-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 118936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).