methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C17H29N3O5 — CID 146795210

IUPACmethyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H29N3O5/c1-17(2,3)25-16(23)18-12-10-19(4)9-8-11-6-7-13(15(22)24-5)20(11)14(12)21/h11-13H,6-10H2,1-5H3,(H,18,23)/t11-,12+,13+/m1/s1
InChIKeyRWPUZBSDDXOJNR-AGIUHOORSA-N
MW355.44 g/mol
LogP0.75
Rot. Bonds2

About methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 146795210) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID146795210
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Namemethyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H29N3O5/c1-17(2,3)25-16(23)18-12-10-19(4)9-8-11-6-7-13(15(22)24-5)20(11)14(12)21/h11-13H,6-10H2,1-5H3,(H,18,23)/t11-,12+,13+/m1/s1
InChIKeyRWPUZBSDDXOJNR-AGIUHOORSA-N
XLogP0.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 146795210) is methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is RWPUZBSDDXOJNR-AGIUHOORSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-17(2,3)25-16(23)18-12-10-19(4)9-8-11-6-7-13(15(22)24-5)20(11)14(12)21/h11-13H,6-10H2,1-5H3,(H,18,23)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 146795210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).