ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate

C16H25N3O8S — CID 154606552

IUPACethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(COS(=O)(=O)ON2C(=O)N3CC2CCC3C(N)=O)CCCC1
InChIInChI=1S/C16H25N3O8S/c1-2-25-14(21)16(7-3-4-8-16)10-26-28(23,24)27-19-11-5-6-12(13(17)20)18(9-11)15(19)22/h11-12H,2-10H2,1H3,(H2,17,20)
InChIKeyROMMWOPDUKDEPK-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.06
Rot. Bonds8

About ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate

ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate (PubChem CID 154606552) has the molecular formula C16H25N3O8S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
PubChem CID154606552
Molecular FormulaC16H25N3O8S
Molecular Weight419.46 g/mol
Exact Mass419.14
IUPAC Nameethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(COS(=O)(=O)ON2C(=O)N3CC2CCC3C(N)=O)CCCC1
InChIInChI=1S/C16H25N3O8S/c1-2-25-14(21)16(7-3-4-8-16)10-26-28(23,24)27-19-11-5-6-12(13(17)20)18(9-11)15(19)22/h11-12H,2-10H2,1H3,(H2,17,20)
InChIKeyROMMWOPDUKDEPK-UHFFFAOYSA-N
XLogP0.06
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 137436576
(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) (3,5,5-trimethyl-2-oxooxolan-3-yl)methyl sulfate
CID 163404180
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate
CID 166520889
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
CID 166520909
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
CID 175763796

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate (CID 154606552) is ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate is CCOC(=O)C1(COS(=O)(=O)ON2C(=O)N3CC2CCC3C(N)=O)CCCC1.
What is the InChIKey of ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate?
The InChIKey is ROMMWOPDUKDEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8S/c1-2-25-14(21)16(7-3-4-8-16)10-26-28(23,24)27-19-11-5-6-12(13(17)20)18(9-11)15(19)22/h11-12H,2-10H2,1H3,(H2,17,20).
What are the key properties of ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate?
ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 154606552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).