tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate

C19H26N2O3 — CID 134441154

IUPACtert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CC[C@@H]3CC(=O)CCC3C2)nc1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)14-5-7-17(20-11-14)21-9-8-13-10-16(22)6-4-15(13)12-21/h5,7,11,13,15H,4,6,8-10,12H2,1-3H3/t13-,15?/m1/s1
InChIKeyBXYFJUJAKNNFLS-AFYYWNPRSA-N
MW330.43 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate

tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate (PubChem CID 134441154) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate
PubChem CID134441154
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CC[C@@H]3CC(=O)CCC3C2)nc1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)14-5-7-17(20-11-14)21-9-8-13-10-16(22)6-4-15(13)12-21/h5,7,11,13,15H,4,6,8-10,12H2,1-3H3/t13-,15?/m1/s1
InChIKeyBXYFJUJAKNNFLS-AFYYWNPRSA-N
XLogP3.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate (CID 134441154) is tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CC[C@@H]3CC(=O)CCC3C2)nc1.
What is the InChIKey of tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate?
The InChIKey is BXYFJUJAKNNFLS-AFYYWNPRSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)14-5-7-17(20-11-14)21-9-8-13-10-16(22)6-4-15(13)12-21/h5,7,11,13,15H,4,6,8-10,12H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate?
tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134441154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).