2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C13H22N4O6S — CID 175876501

IUPAC2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O6S/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21/h10-11,14H,1-9H2,(H,19,20,21)/b14-12-/t10-,11+/m1/s1
InChIKeyFBMDXTHTOAHFRU-BBMDBWOGSA-N
MW362.41 g/mol
LogP0.08
Rot. Bonds6

About 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876501) has the molecular formula C13H22N4O6S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876501
Molecular FormulaC13H22N4O6S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O6S/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21/h10-11,14H,1-9H2,(H,19,20,21)/b14-12-/t10-,11+/m1/s1
InChIKeyFBMDXTHTOAHFRU-BBMDBWOGSA-N
XLogP0.08
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876501) is 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is FBMDXTHTOAHFRU-BBMDBWOGSA-N. The full InChI is InChI=1S/C13H22N4O6S/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21/h10-11,14H,1-9H2,(H,19,20,21)/b14-12-/t10-,11+/m1/s1.
What are the key properties of 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 362.41 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).