methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

C18H26N2O5 — CID 174089924

IUPACmethyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C=C(C)CC(C=NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C18H26N2O5/c1-11-8-12(10-19-17(23)25-18(2,3)4)15(21)20-13(9-11)6-7-14(20)16(22)24-5/h9-10,12-14H,6-8H2,1-5H3/t12?,13-,14+/m1/s1
InChIKeyBGGAOQQWWKGLSB-IUZLNWEFSA-N
MW350.42 g/mol
LogP2.49
Rot. Bonds2

About methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 174089924) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID174089924
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C=C(C)CC(C=NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C18H26N2O5/c1-11-8-12(10-19-17(23)25-18(2,3)4)15(21)20-13(9-11)6-7-14(20)16(22)24-5/h9-10,12-14H,6-8H2,1-5H3/t12?,13-,14+/m1/s1
InChIKeyBGGAOQQWWKGLSB-IUZLNWEFSA-N
XLogP2.49
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

methyl (8S)-5-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 155152709
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
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
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 174089924) is methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2C=C(C)CC(C=NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is BGGAOQQWWKGLSB-IUZLNWEFSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-11-8-12(10-19-17(23)25-18(2,3)4)15(21)20-13(9-11)6-7-14(20)16(22)24-5/h9-10,12-14H,6-8H2,1-5H3/t12?,13-,14+/m1/s1.
What are the key properties of methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9aR)-8-methyl-6-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 174089924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).