tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate

C21H34N2O3 — CID 150694726

IUPACtert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate
SMILESCCC1(c2ccc(N)c(OC(C)C)c2)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O3/c1-7-21(16-10-11-17(22)18(14-16)25-15(2)3)12-8-9-13-23(21)19(24)26-20(4,5)6/h10-11,14-15H,7-9,12-13,22H2,1-6H3
InChIKeyJKPMKEOHILRUGJ-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate

tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate (PubChem CID 150694726) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate
PubChem CID150694726
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate
SMILESCCC1(c2ccc(N)c(OC(C)C)c2)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O3/c1-7-21(16-10-11-17(22)18(14-16)25-15(2)3)12-8-9-13-23(21)19(24)26-20(4,5)6/h10-11,14-15H,7-9,12-13,22H2,1-6H3
InChIKeyJKPMKEOHILRUGJ-UHFFFAOYSA-N
XLogP5.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.08
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 2-(2-aminoethyl)-2-(3-methylphenyl)piperidine-1-carboxylate
CID 115059177
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 2-(2-aminoethyl)-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 115059171
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 118936164
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 115059166
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
CID 145172703
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate (CID 150694726) is tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate is CCC1(c2ccc(N)c(OC(C)C)c2)CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate?
The InChIKey is JKPMKEOHILRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-7-21(16-10-11-17(22)18(14-16)25-15(2)3)12-8-9-13-23(21)19(24)26-20(4,5)6/h10-11,14-15H,7-9,12-13,22H2,1-6H3.
What are the key properties of tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate?
tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-3-propan-2-yloxyphenyl)-2-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 150694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).