tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane

C19H35NO3 — CID 142237895

IUPACtert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC2C3C=CC(C3)C2C1CO
InChIInChI=1S/C15H23NO3.2C2H6/c1-15(2,3)19-14(18)16-7-11-9-4-5-10(6-9)13(11)12(16)8-17;2*1-2/h4-5,9-13,17H,6-8H2,1-3H3;2*1-2H3
InChIKeyUHOHTBGZFPVZDP-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane

tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane (PubChem CID 142237895) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane
PubChem CID142237895
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC2C3C=CC(C3)C2C1CO
InChIInChI=1S/C15H23NO3.2C2H6/c1-15(2,3)19-14(18)16-7-11-9-4-5-10(6-9)13(11)12(16)8-17;2*1-2/h4-5,9-13,17H,6-8H2,1-3H3;2*1-2H3
InChIKeyUHOHTBGZFPVZDP-UHFFFAOYSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane 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 (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane (CID 142237895) is tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CC2C3C=CC(C3)C2C1CO.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane?
The InChIKey is UHOHTBGZFPVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.2C2H6/c1-15(2,3)19-14(18)16-7-11-9-4-5-10(6-9)13(11)12(16)8-17;2*1-2/h4-5,9-13,17H,6-8H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane?
tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane has a molecular weight of 325.49 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate;ethane is sourced from PubChem (CID 142237895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).