[4-[(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 154606540

IUPAC[4-[(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)OCC(C)(C)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,12-36-21(30)18-17(34-5)10-8-15(25)19(18)35-6)24(3,4)13-37-39(32,33)38-28-14-7-9-16(20(26)29)27(11-14)22(28)31/h8,10,14,16H,7,9,11-13H2,1-6H3,(H2,26,29)
InChIKeyBTRAPDYUWYUKFT-UHFFFAOYSA-N
MW592.07 g/mol
LogP2.51
Rot. Bonds12

About [4-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate

[4-[(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 154606540) has the molecular formula C24H34ClN3O10S and a molecular weight of 592.07 g/mol. Its IUPAC name is [4-[(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[4-[(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 CID154606540
Molecular FormulaC24H34ClN3O10S
Molecular Weight592.07 g/mol
Exact Mass591.17
IUPAC Name[4-[(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)OCC(C)(C)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,12-36-21(30)18-17(34-5)10-8-15(25)19(18)35-6)24(3,4)13-37-39(32,33)38-28-14-7-9-16(20(26)29)27(11-14)22(28)31/h8,10,14,16H,7,9,11-13H2,1-6H3,(H2,26,29)
InChIKeyBTRAPDYUWYUKFT-UHFFFAOYSA-N
XLogP2.51
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(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 [4-[(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 154606540) is [4-[(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 [4-[(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 [4-[(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)OCC(C)(C)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O.
What is the InChIKey of [4-[(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 BTRAPDYUWYUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O10S/c1-23(2,12-36-21(30)18-17(34-5)10-8-15(25)19(18)35-6)24(3,4)13-37-39(32,33)38-28-14-7-9-16(20(26)29)27(11-14)22(28)31/h8,10,14,16H,7,9,11-13H2,1-6H3,(H2,26,29).
What are the key properties of [4-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate?
[4-[(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 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(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 154606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).