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

C18H28N2O4 — CID 126819146

IUPACtert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(=O)C3CC=CCC3)[C@@H]2C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)19-11-14-15(12-19)23-10-9-20(14)16(21)13-7-5-4-6-8-13/h4-5,13-15H,6-12H2,1-3H3/t13?,14-,15+/m1/s1
InChIKeyJLKPWSYXAVWWFL-DMJDIKPUSA-N
MW336.43 g/mol
LogP2.19
Rot. Bonds1

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

tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 126819146) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID126819146
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(=O)C3CC=CCC3)[C@@H]2C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)19-11-14-15(12-19)23-10-9-20(14)16(21)13-7-5-4-6-8-13/h4-5,13-15H,6-12H2,1-3H3/t13?,14-,15+/m1/s1
InChIKeyJLKPWSYXAVWWFL-DMJDIKPUSA-N
XLogP2.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 126819146) is tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-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-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(=O)C3CC=CCC3)[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is JLKPWSYXAVWWFL-DMJDIKPUSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)19-11-14-15(12-19)23-10-9-20(14)16(21)13-7-5-4-6-8-13/h4-5,13-15H,6-12H2,1-3H3/t13?,14-,15+/m1/s1.
What are the key properties of tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.19, 1 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-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 126819146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).