tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate

C20H32N2O2 — CID 83977012

IUPACtert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(C(CN)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H32N2O2/c1-14-9-15(2)11-17(10-14)18(12-21)16-7-6-8-22(13-16)19(23)24-20(3,4)5/h9-11,16,18H,6-8,12-13,21H2,1-5H3
InChIKeyPGQGOCPNCJXMGF-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.99
Rot. Bonds3

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

tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate (PubChem CID 83977012) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate
PubChem CID83977012
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(C(CN)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H32N2O2/c1-14-9-15(2)11-17(10-14)18(12-21)16-7-6-8-22(13-16)19(23)24-20(3,4)5/h9-11,16,18H,6-8,12-13,21H2,1-5H3
InChIKeyPGQGOCPNCJXMGF-UHFFFAOYSA-N
XLogP3.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-amino-1-(4-ethylphenyl)ethyl]piperidine-1-carboxylate
CID 83973003
tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
CID 112538964
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl 3-[2-amino-1-(5-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 83976388
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl 3-[1-(2-aminoethylamino)ethyl]piperidine-1-carboxylate
CID 63586966
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate (CID 83977012) is tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate is Cc1cc(C)cc(C(CN)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is PGQGOCPNCJXMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14-9-15(2)11-17(10-14)18(12-21)16-7-6-8-22(13-16)19(23)24-20(3,4)5/h9-11,16,18H,6-8,12-13,21H2,1-5H3.
What are the key properties of tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 83977012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).