tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H19NO2 — CID 15112489

IUPACtert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3
InChIKeyHTDOHIVUPFBSNR-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 15112489) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID15112489
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3
InChIKeyHTDOHIVUPFBSNR-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3,4-dihydro-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

Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
tert-Butyl (cis-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72735990
tert-Butyl (trans-4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)cyclohexyl)carbamate
CID 72736379
2-Acetyl-1,2,3,4-tetrahydroisoquinoline
CID 600215
US10662159, Example 1
CID 138619077
US10662159, Example 20
CID 138619144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 15112489) is tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1.
What is the InChIKey of tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HTDOHIVUPFBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.98, 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-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15112489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).