ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate

C11H17N3O5 — CID 77217134

IUPACethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate
SMILESCCOC(=O)CON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C11H17N3O5/c1-2-18-9(15)6-19-14-7-3-4-8(10(12)16)13(5-7)11(14)17/h7-8H,2-6H2,1H3,(H2,12,16)
InChIKeyNNBJHSLSWPPPMT-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.76
Rot. Bonds5

About ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate

ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate (PubChem CID 77217134) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate
PubChem CID77217134
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Nameethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate
SMILESCCOC(=O)CON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C11H17N3O5/c1-2-18-9(15)6-19-14-7-3-4-8(10(12)16)13(5-7)11(14)17/h7-8H,2-6H2,1H3,(H2,12,16)
InChIKeyNNBJHSLSWPPPMT-UHFFFAOYSA-N
XLogP-0.76
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate with MolForge

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Related Compounds

Avibactam Tomilopil
CID 135339165
US10800778, Comparator 98
CID 155922476
2-methoxyethyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339102
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 66921614
2-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid
CID 75032236
Ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
CID 77217169
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 87205529
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 87205634
ethyl 2,2-difluoro-2-[[(5R)-2-(iodooxycarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 129023172
(2R)-2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 134352752
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302707
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate (CID 77217134) is ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate is CCOC(=O)CON1C(=O)N2CC1CCC2C(N)=O.
What is the InChIKey of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate?
The InChIKey is NNBJHSLSWPPPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-2-18-9(15)6-19-14-7-3-4-8(10(12)16)13(5-7)11(14)17/h7-8H,2-6H2,1H3,(H2,12,16).
What are the key properties of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate?
ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate has a molecular weight of 271.27 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]acetate is sourced from PubChem (CID 77217134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).