[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate

C13H19N3O8S — CID 170205507

IUPAC[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
SMILESCC1(COS(=O)(=O)ON2C(=O)N3CC2CC[C@H]3C(N)=O)CCOC1=O
InChIInChI=1S/C13H19N3O8S/c1-13(4-5-22-11(13)18)7-23-25(20,21)24-16-8-2-3-9(10(14)17)15(6-8)12(16)19/h8-9H,2-7H2,1H3,(H2,14,17)/t8?,9-,13?/m0/s1
InChIKeyZJOCTBSNUZHXSJ-JVVWGOMOSA-N
MW377.38 g/mol
LogP-1.11
Rot. Bonds6

About [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate

[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate (PubChem CID 170205507) has the molecular formula C13H19N3O8S and a molecular weight of 377.38 g/mol. Its IUPAC name is [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate.

Molecular Properties

Compound Name[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
PubChem CID170205507
Molecular FormulaC13H19N3O8S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
SMILESCC1(COS(=O)(=O)ON2C(=O)N3CC2CC[C@H]3C(N)=O)CCOC1=O
InChIInChI=1S/C13H19N3O8S/c1-13(4-5-22-11(13)18)7-23-25(20,21)24-16-8-2-3-9(10(14)17)15(6-8)12(16)19/h8-9H,2-7H2,1H3,(H2,14,17)/t8?,9-,13?/m0/s1
InChIKeyZJOCTBSNUZHXSJ-JVVWGOMOSA-N
XLogP-1.11
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate?
The IUPAC name of [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate (CID 170205507) is [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate.
What is the SMILES notation for [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate?
The canonical SMILES for [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate is CC1(COS(=O)(=O)ON2C(=O)N3CC2CC[C@H]3C(N)=O)CCOC1=O.
What is the InChIKey of [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate?
The InChIKey is ZJOCTBSNUZHXSJ-JVVWGOMOSA-N. The full InChI is InChI=1S/C13H19N3O8S/c1-13(4-5-22-11(13)18)7-23-25(20,21)24-16-8-2-3-9(10(14)17)15(6-8)12(16)19/h8-9H,2-7H2,1H3,(H2,14,17)/t8?,9-,13?/m0/s1.
What are the key properties of [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate?
[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate has a molecular weight of 377.38 g/mol, XLogP of -1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate is sourced from PubChem (CID 170205507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).