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

C16H27N3O8S — CID 135339047

IUPACbutyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-4-5-8-25-14(21)16(2,3)10-26-28(23,24)27-19-11-6-7-12(13(17)20)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,20)/t11-,12+/m1/s1
InChIKeyKWABMSFXXBNPRG-NEPJUHHUSA-N
MW421.47 g/mol
LogP0.30
Rot. Bonds10

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

butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (PubChem CID 135339047) has the molecular formula C16H27N3O8S and a molecular weight of 421.47 g/mol. Its IUPAC name is butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebutyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
PubChem CID135339047
Molecular FormulaC16H27N3O8S
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Namebutyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-4-5-8-25-14(21)16(2,3)10-26-28(23,24)27-19-11-6-7-12(13(17)20)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,20)/t11-,12+/m1/s1
InChIKeyKWABMSFXXBNPRG-NEPJUHHUSA-N
XLogP0.30
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080
2-methoxyethyl 5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentanoate
CID 154606549
2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
CID 154606576
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
[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
[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
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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339218

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The IUPAC name of butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (CID 135339047) is butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.
What is the SMILES notation for butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The canonical SMILES for butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is CCCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The InChIKey is KWABMSFXXBNPRG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H27N3O8S/c1-4-5-8-25-14(21)16(2,3)10-26-28(23,24)27-19-11-6-7-12(13(17)20)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,20)/t11-,12+/m1/s1.
What are the key properties of butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate has a molecular weight of 421.47 g/mol, XLogP of 0.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 135339047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).