methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C16H25IN2O5 — CID 102385345

IUPACmethyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@H](I)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C16H25IN2O5/c1-16(2,3)24-15(22)18-10-6-5-9(17)11-7-8-12(14(21)23-4)19(11)13(10)20/h9-12H,5-8H2,1-4H3,(H,18,22)/t9-,10+,11+,12+/m1/s1
InChIKeySSWGKAASZVKPSS-RHYQMDGZSA-N
MW452.29 g/mol
LogP2.01
Rot. Bonds2

About methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 102385345) has the molecular formula C16H25IN2O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID102385345
Molecular FormulaC16H25IN2O5
Molecular Weight452.29 g/mol
Exact Mass452.08
IUPAC Namemethyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@H](I)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C16H25IN2O5/c1-16(2,3)24-15(22)18-10-6-5-9(17)11-7-8-12(14(21)23-4)19(11)13(10)20/h9-12H,5-8H2,1-4H3,(H,18,22)/t9-,10+,11+,12+/m1/s1
InChIKeySSWGKAASZVKPSS-RHYQMDGZSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 102385345) is methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)[C@@H]1CC[C@H]2[C@H](I)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is SSWGKAASZVKPSS-RHYQMDGZSA-N. The full InChI is InChI=1S/C16H25IN2O5/c1-16(2,3)24-15(22)18-10-6-5-9(17)11-7-8-12(14(21)23-4)19(11)13(10)20/h9-12H,5-8H2,1-4H3,(H,18,22)/t9-,10+,11+,12+/m1/s1.
What are the key properties of methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 452.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,9R,9aS)-9-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 102385345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).