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

C21H29N3O8S — CID 142470080

IUPAC[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
SMILESCC(C)(CCCOC(=O)c1ccccc1)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C21H29N3O8S/c1-21(2,11-6-12-30-19(26)15-7-4-3-5-8-15)14-31-33(28,29)32-24-16-9-10-17(18(22)25)23(13-16)20(24)27/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H2,22,25)/t16?,17-/m0/s1
InChIKeyRFCIAQLJQLLYRP-DJNXLDHESA-N
MW483.54 g/mol
LogP1.60
Rot. Bonds11

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

[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate (PubChem CID 142470080) has the molecular formula C21H29N3O8S and a molecular weight of 483.54 g/mol. Its IUPAC name is [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate.

Molecular Properties

Compound Name[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
PubChem CID142470080
Molecular FormulaC21H29N3O8S
Molecular Weight483.54 g/mol
Exact Mass483.17
IUPAC Name[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
SMILESCC(C)(CCCOC(=O)c1ccccc1)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C21H29N3O8S/c1-21(2,11-6-12-30-19(26)15-7-4-3-5-8-15)14-31-33(28,29)32-24-16-9-10-17(18(22)25)23(13-16)20(24)27/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H2,22,25)/t16?,17-/m0/s1
InChIKeyRFCIAQLJQLLYRP-DJNXLDHESA-N
XLogP1.60
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate?
The IUPAC name of [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate (CID 142470080) is [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate.
What is the SMILES notation for [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate?
The canonical SMILES for [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate is CC(C)(CCCOC(=O)c1ccccc1)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O.
What is the InChIKey of [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate?
The InChIKey is RFCIAQLJQLLYRP-DJNXLDHESA-N. The full InChI is InChI=1S/C21H29N3O8S/c1-21(2,11-6-12-30-19(26)15-7-4-3-5-8-15)14-31-33(28,29)32-24-16-9-10-17(18(22)25)23(13-16)20(24)27/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H2,22,25)/t16?,17-/m0/s1.
What are the key properties of [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate?
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate has a molecular weight of 483.54 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate is sourced from PubChem (CID 142470080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).