tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate

C23H27NO4 — CID 102497012

IUPACtert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)27-21(25)23(26)19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-24(20)28-23/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23-/m1/s1
InChIKeyVBHLXGADROGHIE-TXTKFYIRSA-N
MW381.47 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate

tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (PubChem CID 102497012) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
PubChem CID102497012
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)27-21(25)23(26)19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-24(20)28-23/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23-/m1/s1
InChIKeyVBHLXGADROGHIE-TXTKFYIRSA-N
XLogP3.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (CID 102497012) is tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The InChIKey is VBHLXGADROGHIE-TXTKFYIRSA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2,3)27-21(25)23(26)19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-24(20)28-23/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23-/m1/s1.
What are the key properties of tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 102497012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).