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

C24H34ClN3O10S — CID 175763789

IUPAC[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
SMILESCOc1ccc(Cl)c(OC)c1C(=O)OC(OS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)21(36-20(30)17-16(34-6)11-9-14(25)18(17)35-7)37-39(32,33)38-28-13-8-10-15(19(26)29)27(12-13)22(28)31/h9,11,13,15,21H,8,10,12H2,1-7H3,(H2,26,29)/t13-,15+,21?/m1/s1
InChIKeyCXHDAYWDVNTJPC-DGKHWBLGSA-N
MW592.07 g/mol
LogP2.86
Rot. Bonds10

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

[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate (PubChem CID 175763789) has the molecular formula C24H34ClN3O10S and a molecular weight of 592.07 g/mol. Its IUPAC name is [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
PubChem CID175763789
Molecular FormulaC24H34ClN3O10S
Molecular Weight592.07 g/mol
Exact Mass591.17
IUPAC Name[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
SMILESCOc1ccc(Cl)c(OC)c1C(=O)OC(OS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)21(36-20(30)17-16(34-6)11-9-14(25)18(17)35-7)37-39(32,33)38-28-13-8-10-15(19(26)29)27(12-13)22(28)31/h9,11,13,15,21H,8,10,12H2,1-7H3,(H2,26,29)/t13-,15+,21?/m1/s1
InChIKeyCXHDAYWDVNTJPC-DGKHWBLGSA-N
XLogP2.86
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate?
The IUPAC name of [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate (CID 175763789) is [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate.
What is the SMILES notation for [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate?
The canonical SMILES for [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate is COc1ccc(Cl)c(OC)c1C(=O)OC(OS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)C(C)(C)C(C)(C)C.
What is the InChIKey of [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate?
The InChIKey is CXHDAYWDVNTJPC-DGKHWBLGSA-N. The full InChI is InChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)21(36-20(30)17-16(34-6)11-9-14(25)18(17)35-7)37-39(32,33)38-28-13-8-10-15(19(26)29)27(12-13)22(28)31/h9,11,13,15,21H,8,10,12H2,1-7H3,(H2,26,29)/t13-,15+,21?/m1/s1.
What are the key properties of [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate?
[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate has a molecular weight of 592.07 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate is sourced from PubChem (CID 175763789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).