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

C20H34N2O3 — CID 167000955

IUPACtert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate
SMILESC[C@@H]1C=C(OCCNC2CCN(C(=O)OC(C)(C)C)CC2)C=C[C@@H]1C
InChIInChI=1S/C20H34N2O3/c1-15-6-7-18(14-16(15)2)24-13-10-21-17-8-11-22(12-9-17)19(23)25-20(3,4)5/h6-7,14-17,21H,8-13H2,1-5H3/t15-,16+/m0/s1
InChIKeyDDCRJLLRBRAZKB-JKSUJKDBSA-N
MW350.50 g/mol
LogP3.72
Rot. Bonds5

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

tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate (PubChem CID 167000955) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate
PubChem CID167000955
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate
SMILESC[C@@H]1C=C(OCCNC2CCN(C(=O)OC(C)(C)C)CC2)C=C[C@@H]1C
InChIInChI=1S/C20H34N2O3/c1-15-6-7-18(14-16(15)2)24-13-10-21-17-8-11-22(12-9-17)19(23)25-20(3,4)5/h6-7,14-17,21H,8-13H2,1-5H3/t15-,16+/m0/s1
InChIKeyDDCRJLLRBRAZKB-JKSUJKDBSA-N
XLogP3.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate (CID 167000955) is tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate is C[C@@H]1C=C(OCCNC2CCN(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]oxyethylamino]piperidine-1-carboxylate?
The InChIKey is DDCRJLLRBRAZKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-15-6-7-18(14-16(15)2)24-13-10-21-17-8-11-22(12-9-17)19(23)25-20(3,4)5/h6-7,14-17,21H,8-13H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethylamino]piperidine-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 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]oxyethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 167000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).