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

C24H29NO4 — CID 154718879

IUPACtert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-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]1CCc1ccccc1
InChIInChI=1S/C24H29NO4/c1-23(2,3)28-22(26)24(27)20(14-13-17-9-5-4-6-10-17)21-19-12-8-7-11-18(19)15-16-25(21)29-24/h4-12,20-21,27H,13-16H2,1-3H3/t20-,21-,24-/m1/s1
InChIKeyOFOJMMKZCXTGDT-PQNGQFLHSA-N
MW395.50 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (PubChem CID 154718879) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
PubChem CID154718879
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-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]1CCc1ccccc1
InChIInChI=1S/C24H29NO4/c1-23(2,3)28-22(26)24(27)20(14-13-17-9-5-4-6-10-17)21-19-12-8-7-11-18(19)15-16-25(21)29-24/h4-12,20-21,27H,13-16H2,1-3H3/t20-,21-,24-/m1/s1
InChIKeyOFOJMMKZCXTGDT-PQNGQFLHSA-N
XLogP3.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.81
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)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (CID 154718879) is tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-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)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-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]1CCc1ccccc1.
What is the InChIKey of tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The InChIKey is OFOJMMKZCXTGDT-PQNGQFLHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2,3)28-22(26)24(27)20(14-13-17-9-5-4-6-10-17)21-19-12-8-7-11-18(19)15-16-25(21)29-24/h4-12,20-21,27H,13-16H2,1-3H3/t20-,21-,24-/m1/s1.
What are the key properties of tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.81, 4 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)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 154718879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).