tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate

C20H32N2O3 — CID 112538964

IUPACtert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(C)cc1C(CN)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O3/c1-14-8-9-18(24-5)16(11-14)17(12-21)15-7-6-10-22(13-15)19(23)25-20(2,3)4/h8-9,11,15,17H,6-7,10,12-13,21H2,1-5H3
InChIKeyMZIQZSJLIQBWHM-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate (PubChem CID 112538964) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
PubChem CID112538964
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(C)cc1C(CN)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N2O3/c1-14-8-9-18(24-5)16(11-14)17(12-21)15-7-6-10-22(13-15)19(23)25-20(2,3)4/h8-9,11,15,17H,6-7,10,12-13,21H2,1-5H3
InChIKeyMZIQZSJLIQBWHM-UHFFFAOYSA-N
XLogP3.69
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate
CID 83977012
tert-butyl 3-[2-amino-1-(5-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 83976388
tert-butyl 3-[2-amino-1-(4-ethylphenyl)ethyl]piperidine-1-carboxylate
CID 83973003
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
CID 170226535
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate (CID 112538964) is tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate is COc1ccc(C)cc1C(CN)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is MZIQZSJLIQBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14-8-9-18(24-5)16(11-14)17(12-21)15-7-6-10-22(13-15)19(23)25-20(2,3)4/h8-9,11,15,17H,6-7,10,12-13,21H2,1-5H3.
What are the key properties of tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 112538964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).