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

C17H26N2O6 — CID 168980503

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-12-7-6-11(20)9-10-5-8-13(15(22)24-4)19(10)14(12)21/h10,12-13H,5-9H2,1-4H3,(H,18,23)/t10-,12+,13+/m1/s1
InChIKeyPBSQULNYEPLASD-WXHSDQCUSA-N
MW354.40 g/mol
LogP1.17
Rot. Bonds2

About 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

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 (PubChem CID 168980503) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168980503
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-12-7-6-11(20)9-10-5-8-13(15(22)24-4)19(10)14(12)21/h10,12-13H,5-9H2,1-4H3,(H,18,23)/t10-,12+,13+/m1/s1
InChIKeyPBSQULNYEPLASD-WXHSDQCUSA-N
XLogP1.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (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
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
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
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
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
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
CID 176805500
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-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 53486800
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
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC[C@@H]2CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is PBSQULNYEPLASD-WXHSDQCUSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-12-7-6-11(20)9-10-5-8-13(15(22)24-4)19(10)14(12)21/h10,12-13H,5-9H2,1-4H3,(H,18,23)/t10-,12+,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 354.40 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168980503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).