[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate

C22H31N3O8S — CID 135339035

IUPAC[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C22H31N3O8S/c1-21(2,13-31-19(27)15-8-6-5-7-9-15)22(3,4)14-32-34(29,30)33-25-16-10-11-17(18(23)26)24(12-16)20(25)28/h5-9,16-17H,10-14H2,1-4H3,(H2,23,26)/t16-,17+/m1/s1
InChIKeyRPILNQIRDYEVFC-SJORKVTESA-N
MW497.57 g/mol
LogP1.84
Rot. Bonds10

About [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate

[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate (PubChem CID 135339035) has the molecular formula C22H31N3O8S and a molecular weight of 497.57 g/mol. Its IUPAC name is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate.

Molecular Properties

Compound Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate
PubChem CID135339035
Molecular FormulaC22H31N3O8S
Molecular Weight497.57 g/mol
Exact Mass497.18
IUPAC Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C22H31N3O8S/c1-21(2,13-31-19(27)15-8-6-5-7-9-15)22(3,4)14-32-34(29,30)33-25-16-10-11-17(18(23)26)24(12-16)20(25)28/h5-9,16-17H,10-14H2,1-4H3,(H2,23,26)/t16-,17+/m1/s1
InChIKeyRPILNQIRDYEVFC-SJORKVTESA-N
XLogP1.84
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate with MolForge

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Related Compounds

[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
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate
CID 137423355
6-O-benzyl 1-O-[4-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate
CID 154629260
[3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
CID 154606544
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
[(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
(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
[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate?
The IUPAC name of [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) is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate.
What is the SMILES notation for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate?
The canonical SMILES for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate is CC(C)(COC(=O)c1ccccc1)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate?
The InChIKey is RPILNQIRDYEVFC-SJORKVTESA-N. The full InChI is InChI=1S/C22H31N3O8S/c1-21(2,13-31-19(27)15-8-6-5-7-9-15)22(3,4)14-32-34(29,30)33-25-16-10-11-17(18(23)26)24(12-16)20(25)28/h5-9,16-17H,10-14H2,1-4H3,(H2,23,26)/t16-,17+/m1/s1.
What are the key properties of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate?
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate has a molecular weight of 497.57 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate is sourced from PubChem (CID 135339035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).