tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C23H33NO3 — CID 42627944

IUPACtert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-16-19-13-9-8-12-18(19)15-24(22(26)27-23(2,3)4)20(16)14-21(25)17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3/t16-,18+,19-,20-/m1/s1
InChIKeyOKOKNRRZUNJYJG-GSEOLPGOSA-N
MW371.52 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 42627944) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID42627944
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Nametert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-16-19-13-9-8-12-18(19)15-24(22(26)27-23(2,3)4)20(16)14-21(25)17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3/t16-,18+,19-,20-/m1/s1
InChIKeyOKOKNRRZUNJYJG-GSEOLPGOSA-N
XLogP5.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 42627944) is tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is C[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OKOKNRRZUNJYJG-GSEOLPGOSA-N. The full InChI is InChI=1S/C23H33NO3/c1-16-19-13-9-8-12-18(19)15-24(22(26)27-23(2,3)4)20(16)14-21(25)17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3/t16-,18+,19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 42627944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).