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

C19H27NO4 — CID 154718880

IUPACtert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCCC[C@@H]1[C@H]2c3ccccc3CCN2O[C@@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-8-15-16-14-10-7-6-9-13(14)11-12-20(16)24-19(15,22)17(21)23-18(2,3)4/h6-7,9-10,15-16,22H,5,8,11-12H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyDBNNHWXNJHFYHY-GPMSIDNRSA-N
MW333.43 g/mol
LogP2.98
Rot. Bonds3

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

tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (PubChem CID 154718880) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-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-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
PubChem CID154718880
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCCC[C@@H]1[C@H]2c3ccccc3CCN2O[C@@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-8-15-16-14-10-7-6-9-13(14)11-12-20(16)24-19(15,22)17(21)23-18(2,3)4/h6-7,9-10,15-16,22H,5,8,11-12H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyDBNNHWXNJHFYHY-GPMSIDNRSA-N
XLogP2.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.98
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-propyl-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-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (CID 154718880) is tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-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-propyl-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-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is CCC[C@@H]1[C@H]2c3ccccc3CCN2O[C@@]1(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The InChIKey is DBNNHWXNJHFYHY-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-8-15-16-14-10-7-6-9-13(14)11-12-20(16)24-19(15,22)17(21)23-18(2,3)4/h6-7,9-10,15-16,22H,5,8,11-12H2,1-4H3/t15-,16-,19-/m1/s1.
What are the key properties of tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.98, 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)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 154718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).