2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H18INO6S — CID 70431506

IUPAC2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C
InChIInChI=1S/C13H18INO6S/c1-12(2)7(15-8(16)6(14)9(15)22-12)10(17)20-13(3,4)21-11(18)19-5/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1
InChIKeyXAGMFDCQLLRXBK-BKPPORCPSA-N
MW443.26 g/mol
LogP1.91
Rot. Bonds3

About 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70431506) has the molecular formula C13H18INO6S and a molecular weight of 443.26 g/mol. Its IUPAC name is 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70431506
Molecular FormulaC13H18INO6S
Molecular Weight443.26 g/mol
Exact Mass442.99
IUPAC Name2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C
InChIInChI=1S/C13H18INO6S/c1-12(2)7(15-8(16)6(14)9(15)22-12)10(17)20-13(3,4)21-11(18)19-5/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1
InChIKeyXAGMFDCQLLRXBK-BKPPORCPSA-N
XLogP1.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70431506) is 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C.
What is the InChIKey of 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XAGMFDCQLLRXBK-BKPPORCPSA-N. The full InChI is InChI=1S/C13H18INO6S/c1-12(2)7(15-8(16)6(14)9(15)22-12)10(17)20-13(3,4)21-11(18)19-5/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1.
What are the key properties of 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 443.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).