tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate

C17H33N3O2 — CID 146498263

IUPACtert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H](C)N1C
InChIInChI=1S/C17H33N3O2/c1-13-11-20(12-14(2)18(13)6)15-7-9-19(10-8-15)16(21)22-17(3,4)5/h13-15H,7-12H2,1-6H3/t13-,14+
InChIKeyLUWYEHYWIAWMKX-OKILXGFUSA-N
MW311.47 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 146498263) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID146498263
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H](C)N1C
InChIInChI=1S/C17H33N3O2/c1-13-11-20(12-14(2)18(13)6)15-7-9-19(10-8-15)16(21)22-17(3,4)5/h13-15H,7-12H2,1-6H3/t13-,14+
InChIKeyLUWYEHYWIAWMKX-OKILXGFUSA-N
XLogP2.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]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 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 4-[3-[(1S)-1-amino-2-hydroxyethyl]azetidin-1-yl]piperidine-1-carboxylate
CID 97103021
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
tert-butyl 3-(2,6-dimethylmorpholin-4-yl)pyrrolidine-1-carboxylate
CID 123619361
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate (CID 146498263) is tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate is C[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is LUWYEHYWIAWMKX-OKILXGFUSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-13-11-20(12-14(2)18(13)6)15-7-9-19(10-8-15)16(21)22-17(3,4)5/h13-15H,7-12H2,1-6H3/t13-,14+.
What are the key properties of tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146498263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).