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

C16H27N3O5 — CID 134279500

IUPACmethyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2CCNC[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C16H27N3O5/c1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h10-12,17H,5-9H2,1-4H3,(H,18,22)/t10-,11-,12-/m1/s1
InChIKeyUKRIZEJDRITPFH-IJLUTSLNSA-N
MW341.41 g/mol
LogP0.41
Rot. Bonds2

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

methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 134279500) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID134279500
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Namemethyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2CCNC[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C16H27N3O5/c1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h10-12,17H,5-9H2,1-4H3,(H,18,22)/t10-,11-,12-/m1/s1
InChIKeyUKRIZEJDRITPFH-IJLUTSLNSA-N
XLogP0.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 134279500) is methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@H]1CC[C@@H]2CCNC[C@@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is UKRIZEJDRITPFH-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h10-12,17H,5-9H2,1-4H3,(H,18,22)/t10-,11-,12-/m1/s1.
What are the key properties of methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8R,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 134279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).