(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C10H16N4O4S — CID 167432332

IUPAC(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C10H16N4O4S/c11-9(12-19(17,18)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)16/h6-8,16H,1-5H2,(H2,11,12)/t6-,8+/m1/s1
InChIKeyGMWPIDDFHXTHFQ-SVRRBLITSA-N
MW288.33 g/mol
LogP-0.51
Rot. Bonds3

About (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432332) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432332
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C10H16N4O4S/c11-9(12-19(17,18)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)16/h6-8,16H,1-5H2,(H2,11,12)/t6-,8+/m1/s1
InChIKeyGMWPIDDFHXTHFQ-SVRRBLITSA-N
XLogP-0.51
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432332) is (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is GMWPIDDFHXTHFQ-SVRRBLITSA-N. The full InChI is InChI=1S/C10H16N4O4S/c11-9(12-19(17,18)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)16/h6-8,16H,1-5H2,(H2,11,12)/t6-,8+/m1/s1.
What are the key properties of (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 288.33 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).