3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine

C14H27N5O8S — CID 145222754

IUPAC3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
SMILESC1CCNC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NO
InChIInChI=1S/C6H10N2O5S.C4H8N2O3.C4H9N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;7-3-5-2-1-4(8)6-9;1-2-4-5-3-1/h5H,1-4H2,(H,10,11,12);3,9H,1-2H2,(H,5,7)(H,6,8);5H,1-4H2
InChIKeyFQJKUZDRDNTZLP-UHFFFAOYSA-N
MW425.46 g/mol
LogP-1.38
Rot. Bonds6

About 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine

3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine (PubChem CID 145222754) has the molecular formula C14H27N5O8S and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine.

Molecular Properties

Compound Name3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
PubChem CID145222754
Molecular FormulaC14H27N5O8S
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
SMILESC1CCNC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NO
InChIInChI=1S/C6H10N2O5S.C4H8N2O3.C4H9N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;7-3-5-2-1-4(8)6-9;1-2-4-5-3-1/h5H,1-4H2,(H,10,11,12);3,9H,1-2H2,(H,5,7)(H,6,8);5H,1-4H2
InChIKeyFQJKUZDRDNTZLP-UHFFFAOYSA-N
XLogP-1.38
TPSA177.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The IUPAC name of 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine (CID 145222754) is 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine.
What is the SMILES notation for 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The canonical SMILES for 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine is C1CCNC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NO.
What is the InChIKey of 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The InChIKey is FQJKUZDRDNTZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C4H8N2O3.C4H9N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;7-3-5-2-1-4(8)6-9;1-2-4-5-3-1/h5H,1-4H2,(H,10,11,12);3,9H,1-2H2,(H,5,7)(H,6,8);5H,1-4H2.
What are the key properties of 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine has a molecular weight of 425.46 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-N-hydroxypropanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine is sourced from PubChem (CID 145222754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).