methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate

C15H24N4O5 — CID 155305963

IUPACmethyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C/C=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10-9-16-6-8-18-7-5-11(13(21)23-4)19(18)12(10)20/h6,10-11H,5,7-9H2,1-4H3,(H,17,22)/b16-6-/t10-,11-/m0/s1
InChIKeyAFPQHANUKBBHAU-LZBLWSFDSA-N
MW340.38 g/mol
LogP-0.05
Rot. Bonds2

About methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate

methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate (PubChem CID 155305963) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate
PubChem CID155305963
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Namemethyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C/C=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10-9-16-6-8-18-7-5-11(13(21)23-4)19(18)12(10)20/h6,10-11H,5,7-9H2,1-4H3,(H,17,22)/b16-6-/t10-,11-/m0/s1
InChIKeyAFPQHANUKBBHAU-LZBLWSFDSA-N
XLogP-0.05
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
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 (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
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
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
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
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 (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
methyl (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate (CID 155305963) is methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate is COC(=O)[C@@H]1CCN2C/C=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate?
The InChIKey is AFPQHANUKBBHAU-LZBLWSFDSA-N. The full InChI is InChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10-9-16-6-8-18-7-5-11(13(21)23-4)19(18)12(10)20/h6,10-11H,5,7-9H2,1-4H3,(H,17,22)/b16-6-/t10-,11-/m0/s1.
What are the key properties of methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate?
methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate has a molecular weight of 340.38 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,4,5,8,9,10-hexahydropyrazolo[1,2-a][1,2,5]triazocine-8-carboxylate is sourced from PubChem (CID 155305963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).