tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate

C21H36N2O3 — CID 123315362

IUPACtert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C=CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10,16-17H,7-8,11-15H2,1-6H3/t16-,17+/m0/s1
InChIKeyOQJKDSLLRIXNGS-DLBZAZTESA-N
MW364.53 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 123315362) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID123315362
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Nametert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C=CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10,16-17H,7-8,11-15H2,1-6H3/t16-,17+/m0/s1
InChIKeyOQJKDSLLRIXNGS-DLBZAZTESA-N
XLogP4.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one
CID 138677453
methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 87083563
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 90710499
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[(2,2-dimethylcyclopentyl)amino]azepane-1-carboxylate
CID 103982462
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate (CID 123315362) is tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate is C[C@H]1CCCC(C)(C)[C@@H]1C=CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is OQJKDSLLRIXNGS-DLBZAZTESA-N. The full InChI is InChI=1S/C21H36N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10,16-17H,7-8,11-15H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 123315362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).