methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H20N2O5S — CID 24747416

IUPACmethyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyJYVSRPXYJNDSQP-ILWWEHDPSA-N
MW364.42 g/mol
LogP0.79
Rot. Bonds5

About methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 24747416) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID24747416
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyJYVSRPXYJNDSQP-ILWWEHDPSA-N
XLogP0.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 24747416) is methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JYVSRPXYJNDSQP-ILWWEHDPSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13?,15-/m1/s1.
What are the key properties of methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 24747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).