tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C21H30N2O3 — CID 156665114

IUPACtert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2OCc1cc2c(cn1)CCCC2
InChIInChI=1S/C21H30N2O3/c1-21(2,3)26-20(24)23-12-16-9-18(23)10-19(16)25-13-17-8-14-6-4-5-7-15(14)11-22-17/h8,11,16,18-19H,4-7,9-10,12-13H2,1-3H3/t16-,18-,19+/m1/s1
InChIKeyRBNVBHXZOFGEHX-QRQLOZEOSA-N
MW358.48 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 156665114) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID156665114
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2OCc1cc2c(cn1)CCCC2
InChIInChI=1S/C21H30N2O3/c1-21(2,3)26-20(24)23-12-16-9-18(23)10-19(16)25-13-17-8-14-6-4-5-7-15(14)11-22-17/h8,11,16,18-19H,4-7,9-10,12-13H2,1-3H3/t16-,18-,19+/m1/s1
InChIKeyRBNVBHXZOFGEHX-QRQLOZEOSA-N
XLogP3.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-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 (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
CID 176915229
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163463463
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170928400
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid
CID 69340071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 156665114) is tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2OCc1cc2c(cn1)CCCC2.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RBNVBHXZOFGEHX-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2,3)26-20(24)23-12-16-9-18(23)10-19(16)25-13-17-8-14-6-4-5-7-15(14)11-22-17/h8,11,16,18-19H,4-7,9-10,12-13H2,1-3H3/t16-,18-,19+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 156665114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).