[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

C14H21N4O5S- — CID 134554834

IUPAC[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
SMILESCN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)[O-])C2)C1
InChIInChI=1S/C14H22N4O5S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)23-24(21)22/h9-11H,2-8H2,1H3,(H,15,19)(H,21,22)/p-1/t10-,11+/m1/s1
InChIKeyIDMXPFUOYDJLQI-MNOVXSKESA-M
MW357.41 g/mol
LogP-0.81
Rot. Bonds4

About [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (PubChem CID 134554834) has the molecular formula C14H21N4O5S- and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.

Molecular Properties

Compound Name[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
PubChem CID134554834
Molecular FormulaC14H21N4O5S-
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
SMILESCN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)[O-])C2)C1
InChIInChI=1S/C14H22N4O5S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)23-24(21)22/h9-11H,2-8H2,1H3,(H,15,19)(H,21,22)/p-1/t10-,11+/m1/s1
InChIKeyIDMXPFUOYDJLQI-MNOVXSKESA-M
XLogP-0.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The IUPAC name of [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (CID 134554834) is [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.
What is the SMILES notation for [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The canonical SMILES for [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is CN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)[O-])C2)C1.
What is the InChIKey of [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The InChIKey is IDMXPFUOYDJLQI-MNOVXSKESA-M. The full InChI is InChI=1S/C14H22N4O5S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)23-24(21)22/h9-11H,2-8H2,1H3,(H,15,19)(H,21,22)/p-1/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite has a molecular weight of 357.41 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is sourced from PubChem (CID 134554834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).