[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate

C13H19N3O8S — CID 137436576

IUPAC[(2S,5R)-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)N3C[C@H]2CC[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?/m1/s1
InChIKeyZJOCTBSNUZHXSJ-LSOTWWMFSA-N
MW377.38 g/mol
LogP-1.11
Rot. Bonds6

About [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate

[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate (PubChem CID 137436576) has the molecular formula C13H19N3O8S and a molecular weight of 377.38 g/mol. Its IUPAC name is [(2S,5R)-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,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
PubChem CID137436576
Molecular FormulaC13H19N3O8S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name[(2S,5R)-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)N3C[C@H]2CC[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?/m1/s1
InChIKeyZJOCTBSNUZHXSJ-LSOTWWMFSA-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

Analyze [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507
(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) (3,5,5-trimethyl-2-oxooxolan-3-yl)methyl sulfate
CID 163404180
ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
CID 154606552
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
CID 175763796
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate
CID 135339035
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] benzoate
CID 135339096

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-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,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate (CID 137436576) is [(2S,5R)-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,5R)-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,5R)-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)N3C[C@H]2CC[C@H]3C(N)=O)CCOC1=O.
What is the InChIKey of [(2S,5R)-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-LSOTWWMFSA-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?/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate?
[(2S,5R)-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,5R)-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 137436576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).