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

C17H30N2O5 — CID 122153054

IUPACtert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCOCCCCC(=O)N1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C17H30N2O5/c1-17(2,3)24-16(21)18-11-13-14(12-18)23-10-8-19(13)15(20)7-5-6-9-22-4/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyRKTIFNBHJWVDPB-UONOGXRCSA-N
MW342.44 g/mol
LogP1.65
Rot. Bonds5

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

tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 122153054) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID122153054
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCOCCCCC(=O)N1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C17H30N2O5/c1-17(2,3)24-16(21)18-11-13-14(12-18)23-10-8-19(13)15(20)7-5-6-9-22-4/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyRKTIFNBHJWVDPB-UONOGXRCSA-N
XLogP1.65
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 122153054) is tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is COCCCCC(=O)N1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is RKTIFNBHJWVDPB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-17(2,3)24-16(21)18-11-13-14(12-18)23-10-8-19(13)15(20)7-5-6-9-22-4/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 122153054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).