tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate

C14H23NO2 — CID 69298291

IUPACtert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h7,11H,4-6,8-10H2,1-3H3
InChIKeyCLTUGBZJAKZTJT-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.35
Rot. Bonds

About tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate

tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 69298291) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID69298291
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h7,11H,4-6,8-10H2,1-3H3
InChIKeyCLTUGBZJAKZTJT-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-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 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate (CID 69298291) is tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CLTUGBZJAKZTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69298291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).