tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

C17H26N2O4 — CID 122153055

IUPACtert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESC#CCCCC(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C17H26N2O4/c1-5-6-7-8-15(20)19-9-10-22-14-12-18(11-13(14)19)16(21)23-17(2,3)4/h1,13-14H,6-12H2,2-4H3/t13-,14+/m1/s1
InChIKeyZWXAZBZTSHQJTA-KGLIPLIRSA-N
MW322.41 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 122153055) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID122153055
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESC#CCCCC(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C17H26N2O4/c1-5-6-7-8-15(20)19-9-10-22-14-12-18(11-13(14)19)16(21)23-17(2,3)4/h1,13-14H,6-12H2,2-4H3/t13-,14+/m1/s1
InChIKeyZWXAZBZTSHQJTA-KGLIPLIRSA-N
XLogP1.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 122153055) is tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is C#CCCCC(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is ZWXAZBZTSHQJTA-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-6-7-8-15(20)19-9-10-22-14-12-18(11-13(14)19)16(21)23-17(2,3)4/h1,13-14H,6-12H2,2-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 122153055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).