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

C22H25NO4 — CID 154718883

IUPACpropan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C22H25NO4/c1-15(2)26-21(24)22(25)19(14-16-8-4-3-5-9-16)20-18-11-7-6-10-17(18)12-13-23(20)27-22/h3-11,15,19-20,25H,12-14H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyKNUQPBQVTQOTBT-KCZVDYSFSA-N
MW367.45 g/mol
LogP3.03
Rot. Bonds4

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

propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (PubChem CID 154718883) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
PubChem CID154718883
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namepropan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C22H25NO4/c1-15(2)26-21(24)22(25)19(14-16-8-4-3-5-9-16)20-18-11-7-6-10-17(18)12-13-23(20)27-22/h3-11,15,19-20,25H,12-14H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyKNUQPBQVTQOTBT-KCZVDYSFSA-N
XLogP3.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (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 propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (CID 154718883) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is CC(C)OC(=O)[C@]1(O)ON2CCc3ccccc3[C@@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The InChIKey is KNUQPBQVTQOTBT-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(2)26-21(24)22(25)19(14-16-8-4-3-5-9-16)20-18-11-7-6-10-17(18)12-13-23(20)27-22/h3-11,15,19-20,25H,12-14H2,1-2H3/t19-,20-,22-/m1/s1.
What are the key properties of propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
propan-2-yl (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 367.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 154718883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).