ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate

C16H27N3O8S — CID 170205803

IUPACethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
SMILESCCOC(=O)CCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CCC2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-4-25-13(20)7-8-16(2,3)10-26-28(23,24)27-19-11-5-6-12(14(17)21)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,21)/t11-,12?/m1/s1
InChIKeyMBGNLKNZEUPWFE-JHJMLUEUSA-N
MW421.47 g/mol
LogP0.30
Rot. Bonds10

About ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate

ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate (PubChem CID 170205803) has the molecular formula C16H27N3O8S and a molecular weight of 421.47 g/mol. Its IUPAC name is ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
PubChem CID170205803
Molecular FormulaC16H27N3O8S
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Nameethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
SMILESCCOC(=O)CCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CCC2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-4-25-13(20)7-8-16(2,3)10-26-28(23,24)27-19-11-5-6-12(14(17)21)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,21)/t11-,12?/m1/s1
InChIKeyMBGNLKNZEUPWFE-JHJMLUEUSA-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

Analyze ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate with MolForge

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Related Compounds

2-methoxyethyl 5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentanoate
CID 154606549
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
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
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
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate
CID 147750588
[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
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
CID 154606552

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate?
The IUPAC name of ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate (CID 170205803) is ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate is CCOC(=O)CCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CCC2C(N)=O.
What is the InChIKey of ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate?
The InChIKey is MBGNLKNZEUPWFE-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H27N3O8S/c1-4-25-13(20)7-8-16(2,3)10-26-28(23,24)27-19-11-5-6-12(14(17)21)18(9-11)15(19)22/h11-12H,4-10H2,1-3H3,(H2,17,21)/t11-,12?/m1/s1.
What are the key properties of ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate?
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate 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 ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate is sourced from PubChem (CID 170205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).