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

C17H26N2O6 — CID 168981214

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-10-7-5-6-8-11-13(20)9-12(15(22)24-4)19(11)14(10)21/h5-6,10-13,20H,7-9H2,1-4H3,(H,18,23)/b6-5-/t10-,11+,12-,13+/m0/s1
InChIKeyCKBBSJKKWWEVED-KBDMNIMLSA-N
MW354.40 g/mol
LogP0.73
Rot. Bonds2

About 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

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 (PubChem CID 168981214) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168981214
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-10-7-5-6-8-11-13(20)9-12(15(22)24-4)19(11)14(10)21/h5-6,10-13,20H,7-9H2,1-4H3,(H,18,23)/b6-5-/t10-,11+,12-,13+/m0/s1
InChIKeyCKBBSJKKWWEVED-KBDMNIMLSA-N
XLogP0.73
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R,3S,6S,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-carboxylic acid
CID 174051563
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
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,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
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 (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-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
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 (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
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H](O)[C@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is CKBBSJKKWWEVED-KBDMNIMLSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-17(2,3)25-16(23)18-10-7-5-6-8-11-13(20)9-12(15(22)24-4)19(11)14(10)21/h5-6,10-13,20H,7-9H2,1-4H3,(H,18,23)/b6-5-/t10-,11+,12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 354.40 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168981214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).