tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate

C19H26N2O4 — CID 165147215

IUPACtert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyGCFJYEYYRHYKSE-JKSUJKDBSA-N
MW346.43 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 165147215) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID165147215
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyGCFJYEYYRHYKSE-JKSUJKDBSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Related Compounds

CID 158329791
CID 158329791
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate (CID 165147215) is tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1.
What is the InChIKey of tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is GCFJYEYYRHYKSE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 165147215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).