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

C19H25NO4 — CID 154718881

IUPACtert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1[C@H]2c3ccccc3CCN2O[C@@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/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/h5-7,9-10,15-16,22H,1,8,11-12H2,2-4H3/t15-,16-,19-/m1/s1
InChIKeyUZLUYRAQOFJERD-GPMSIDNRSA-N
MW331.41 g/mol
LogP2.75
Rot. Bonds3

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

tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (PubChem CID 154718881) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-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-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
PubChem CID154718881
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1[C@H]2c3ccccc3CCN2O[C@@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/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/h5-7,9-10,15-16,22H,1,8,11-12H2,2-4H3/t15-,16-,19-/m1/s1
InChIKeyUZLUYRAQOFJERD-GPMSIDNRSA-N
XLogP2.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-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-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate (CID 154718881) is tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is C=CC[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-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
The InChIKey is UZLUYRAQOFJERD-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H25NO4/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/h5-7,9-10,15-16,22H,1,8,11-12H2,2-4H3/t15-,16-,19-/m1/s1.
What are the key properties of tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate?
tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.75, 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-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 154718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).