(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C7H11N3O3S — CID 87319456

IUPAC(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS
InChIInChI=1S/C7H11N3O3S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)13-14/h4-5,14H,1-3H2,(H2,8,11)/t4-,5+/m1/s1
InChIKeyUFEBKONRYUFFNC-UHNVWZDZSA-N
MW217.25 g/mol
LogP-0.48
Rot. Bonds2

About (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 87319456) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID87319456
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS
InChIInChI=1S/C7H11N3O3S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)13-14/h4-5,14H,1-3H2,(H2,8,11)/t4-,5+/m1/s1
InChIKeyUFEBKONRYUFFNC-UHNVWZDZSA-N
XLogP-0.48
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetic acid
CID 66921042
(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 155068282
2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate
CID 163202992
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 135208822
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 87319456) is (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS.
What is the InChIKey of (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is UFEBKONRYUFFNC-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11N3O3S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)13-14/h4-5,14H,1-3H2,(H2,8,11)/t4-,5+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 217.25 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 87319456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).