[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C13H21N3O7S — CID 58530098

IUPAC[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21N3O7S/c17-12(22-10-2-1-6-14-7-5-10)11-4-3-9-8-15(11)13(18)16(9)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10+,11+/m1/s1
InChIKeyCMLANUUNCPVPDC-VWYCJHECSA-N
MW363.39 g/mol
LogP-0.33
Rot. Bonds4

About [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 58530098) has the molecular formula C13H21N3O7S and a molecular weight of 363.39 g/mol. Its IUPAC name is [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID58530098
Molecular FormulaC13H21N3O7S
Molecular Weight363.39 g/mol
Exact Mass363.11
IUPAC Name[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21N3O7S/c17-12(22-10-2-1-6-14-7-5-10)11-4-3-9-8-15(11)13(18)16(9)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10+,11+/m1/s1
InChIKeyCMLANUUNCPVPDC-VWYCJHECSA-N
XLogP-0.33
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 58530098) is [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CMLANUUNCPVPDC-VWYCJHECSA-N. The full InChI is InChI=1S/C13H21N3O7S/c17-12(22-10-2-1-6-14-7-5-10)11-4-3-9-8-15(11)13(18)16(9)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10+,11+/m1/s1.
What are the key properties of [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 363.39 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 58530098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).