ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate

C21H33N3O9S — CID 166520909

IUPACethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)CCCCC1
InChIInChI=1S/C21H33N3O9S/c1-3-17(25)32-14-22-18(26)16-9-8-15-12-23(16)20(28)24(15)33-34(29,30)13-21(19(27)31-4-2)10-6-5-7-11-21/h15-16H,3-14H2,1-2H3,(H,22,26)/t15-,16+/m1/s1
InChIKeyONNIYKJTVUNULH-CVEARBPZSA-N
MW503.57 g/mol
LogP1.06
Rot. Bonds10

About ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate

ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 166520909) has the molecular formula C21H33N3O9S and a molecular weight of 503.57 g/mol. Its IUPAC name is ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID166520909
Molecular FormulaC21H33N3O9S
Molecular Weight503.57 g/mol
Exact Mass503.19
IUPAC Nameethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)CCCCC1
InChIInChI=1S/C21H33N3O9S/c1-3-17(25)32-14-22-18(26)16-9-8-15-12-23(16)20(28)24(15)33-34(29,30)13-21(19(27)31-4-2)10-6-5-7-11-21/h15-16H,3-14H2,1-2H3,(H,22,26)/t15-,16+/m1/s1
InChIKeyONNIYKJTVUNULH-CVEARBPZSA-N
XLogP1.06
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate (CID 166520909) is ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate is CCOC(=O)C1(CS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)CCCCC1.
What is the InChIKey of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is ONNIYKJTVUNULH-CVEARBPZSA-N. The full InChI is InChI=1S/C21H33N3O9S/c1-3-17(25)32-14-22-18(26)16-9-8-15-12-23(16)20(28)24(15)33-34(29,30)13-21(19(27)31-4-2)10-6-5-7-11-21/h15-16H,3-14H2,1-2H3,(H,22,26)/t15-,16+/m1/s1.
What are the key properties of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate?
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166520909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).