[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate

C20H27N3O8S — CID 135339054

IUPAC[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C20H27N3O8S/c1-13(24)30-17-7-5-4-6-14(17)10-20(2,3)12-29-32(27,28)31-23-15-8-9-16(18(21)25)22(11-15)19(23)26/h4-7,15-16H,8-12H2,1-3H3,(H2,21,25)/t15-,16+/m1/s1
InChIKeyILMZJBIBSPGDBR-CVEARBPZSA-N
MW469.52 g/mol
LogP1.13
Rot. Bonds9

About [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate

[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate (PubChem CID 135339054) has the molecular formula C20H27N3O8S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate
PubChem CID135339054
Molecular FormulaC20H27N3O8S
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C20H27N3O8S/c1-13(24)30-17-7-5-4-6-14(17)10-20(2,3)12-29-32(27,28)31-23-15-8-9-16(18(21)25)22(11-15)19(23)26/h4-7,15-16H,8-12H2,1-3H3,(H2,21,25)/t15-,16+/m1/s1
InChIKeyILMZJBIBSPGDBR-CVEARBPZSA-N
XLogP1.13
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate?
The IUPAC name of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate (CID 135339054) is [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate.
What is the SMILES notation for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate?
The canonical SMILES for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate is CC(=O)Oc1ccccc1CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate?
The InChIKey is ILMZJBIBSPGDBR-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27N3O8S/c1-13(24)30-17-7-5-4-6-14(17)10-20(2,3)12-29-32(27,28)31-23-15-8-9-16(18(21)25)22(11-15)19(23)26/h4-7,15-16H,8-12H2,1-3H3,(H2,21,25)/t15-,16+/m1/s1.
What are the key properties of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate?
[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate has a molecular weight of 469.52 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] acetate is sourced from PubChem (CID 135339054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).