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

C21H28ClN3O10S — CID 175763824

IUPAC[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 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
InChIInChI=1S/C21H28ClN3O10S/c1-21(2,3)19(33-18(27)15-14(31-4)9-7-12(22)16(15)32-5)34-36(29,30)35-25-11-6-8-13(17(23)26)24(10-11)20(25)28/h7,9,11,13,19H,6,8,10H2,1-5H3,(H2,23,26)/t11-,13+,19?/m1/s1
InChIKeyHIGWGZLDZMMUGH-MNXWYLGXSA-N
MW549.99 g/mol
LogP1.83
Rot. Bonds9

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

[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (PubChem CID 175763824) has the molecular formula C21H28ClN3O10S and a molecular weight of 549.99 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-dimethylpropyl] 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-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
PubChem CID175763824
Molecular FormulaC21H28ClN3O10S
Molecular Weight549.99 g/mol
Exact Mass549.12
IUPAC Name[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 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
InChIInChI=1S/C21H28ClN3O10S/c1-21(2,3)19(33-18(27)15-14(31-4)9-7-12(22)16(15)32-5)34-36(29,30)35-25-11-6-8-13(17(23)26)24(10-11)20(25)28/h7,9,11,13,19H,6,8,10H2,1-5H3,(H2,23,26)/t11-,13+,19?/m1/s1
InChIKeyHIGWGZLDZMMUGH-MNXWYLGXSA-N
XLogP1.83
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 51.83
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-dimethylpropyl] 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-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (CID 175763824) is [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 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-dimethylpropyl] 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-dimethylpropyl] 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.
What is the InChIKey of [1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?
The InChIKey is HIGWGZLDZMMUGH-MNXWYLGXSA-N. The full InChI is InChI=1S/C21H28ClN3O10S/c1-21(2,3)19(33-18(27)15-14(31-4)9-7-12(22)16(15)32-5)34-36(29,30)35-25-11-6-8-13(17(23)26)24(10-11)20(25)28/h7,9,11,13,19H,6,8,10H2,1-5H3,(H2,23,26)/t11-,13+,19?/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-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?
[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate has a molecular weight of 549.99 g/mol, XLogP of 1.83, 9 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-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate is sourced from PubChem (CID 175763824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).