methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate

C17H27N3O5 — CID 77469818

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
SMILESCOC(=O)C1CCC2CC/C=N\CC(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-12-10-18-9-5-6-11-7-8-13(15(22)24-4)20(11)14(12)21/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/b18-9-
InChIKeyWPZNHVNXVUFTPG-NVMNQCDNSA-N
MW353.42 g/mol
LogP1.28
Rot. Bonds2

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate (PubChem CID 77469818) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
PubChem CID77469818
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
SMILESCOC(=O)C1CCC2CC/C=N\CC(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-12-10-18-9-5-6-11-7-8-13(15(22)24-4)20(11)14(12)21/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/b18-9-
InChIKeyWPZNHVNXVUFTPG-NVMNQCDNSA-N
XLogP1.28
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-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 methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate (CID 77469818) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate is COC(=O)C1CCC2CC/C=N\CC(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The InChIKey is WPZNHVNXVUFTPG-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-12-10-18-9-5-6-11-7-8-13(15(22)24-4)20(11)14(12)21/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/b18-9-.
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate is sourced from PubChem (CID 77469818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).