tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate

C21H36N2O3 — CID 164736920

IUPACtert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate
SMILESC[C@@H]1C=C(OCCN(C)C2CCN(C(=O)OC(C)(C)C)CC2)C=C[C@@H]1C
InChIInChI=1S/C21H36N2O3/c1-16-7-8-19(15-17(16)2)25-14-13-22(6)18-9-11-23(12-10-18)20(24)26-21(3,4)5/h7-8,15-18H,9-14H2,1-6H3/t16-,17+/m0/s1
InChIKeyYZENXAIFIRLOAU-DLBZAZTESA-N
MW364.53 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate (PubChem CID 164736920) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate
PubChem CID164736920
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Nametert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate
SMILESC[C@@H]1C=C(OCCN(C)C2CCN(C(=O)OC(C)(C)C)CC2)C=C[C@@H]1C
InChIInChI=1S/C21H36N2O3/c1-16-7-8-19(15-17(16)2)25-14-13-22(6)18-9-11-23(12-10-18)20(24)26-21(3,4)5/h7-8,15-18H,9-14H2,1-6H3/t16-,17+/m0/s1
InChIKeyYZENXAIFIRLOAU-DLBZAZTESA-N
XLogP4.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate (CID 164736920) is tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate is C[C@@H]1C=C(OCCN(C)C2CCN(C(=O)OC(C)(C)C)CC2)C=C[C@@H]1C.
What is the InChIKey of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The InChIKey is YZENXAIFIRLOAU-DLBZAZTESA-N. The full InChI is InChI=1S/C21H36N2O3/c1-16-7-8-19(15-17(16)2)25-14-13-22(6)18-9-11-23(12-10-18)20(24)26-21(3,4)5/h7-8,15-18H,9-14H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 164736920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).