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

C17H28N2O6 — CID 168982227

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H28N2O6/c1-17(2,3)25-16(23)18-12-9-11(20)7-5-10-6-8-13(15(22)24-4)19(10)14(12)21/h10-13,20H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12-,13-/m0/s1
InChIKeyIDDPQKQCRQMZKL-RNJOBUHISA-N
MW356.42 g/mol
LogP0.96
Rot. Bonds2

About 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

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 (PubChem CID 168982227) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168982227
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H28N2O6/c1-17(2,3)25-16(23)18-12-9-11(20)7-5-10-6-8-13(15(22)24-4)19(10)14(12)21/h10-13,20H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12-,13-/m0/s1
InChIKeyIDDPQKQCRQMZKL-RNJOBUHISA-N
XLogP0.96
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC[C@@H]2CC[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is IDDPQKQCRQMZKL-RNJOBUHISA-N. The full InChI is InChI=1S/C17H28N2O6/c1-17(2,3)25-16(23)18-12-9-11(20)7-5-10-6-8-13(15(22)24-4)19(10)14(12)21/h10-13,20H,5-9H2,1-4H3,(H,18,23)/t10-,11+,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 356.42 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168982227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).