(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C14H22N4O4S — CID 131981717

IUPAC(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OSO)C2)C1
InChIInChI=1S/C14H22N4O4S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)22-23-21/h9-11,21H,2-8H2,1H3,(H,15,19)/t10-,11+/m1/s1
InChIKeySXVHGHYGZUCRLP-MNOVXSKESA-N
MW342.42 g/mol
LogP0.52
Rot. Bonds4

About (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 131981717) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID131981717
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OSO)C2)C1
InChIInChI=1S/C14H22N4O4S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)22-23-21/h9-11,21H,2-8H2,1H3,(H,15,19)/t10-,11+/m1/s1
InChIKeySXVHGHYGZUCRLP-MNOVXSKESA-N
XLogP0.52
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 131981717) is (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OSO)C2)C1.
What is the InChIKey of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is SXVHGHYGZUCRLP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)22-23-21/h9-11,21H,2-8H2,1H3,(H,15,19)/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 131981717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).