ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C17H33N5O8S — CID 145222767

IUPACethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NOCC1CCCN1
InChIInChI=1S/C9H17N3O3.C6H10N2O5S.C2H6/c13-7-10-5-3-9(14)12-15-6-8-2-1-4-11-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h7-8,11H,1-6H2,(H,10,13)(H,12,14);5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyQFIDTYZRAQFHPX-UHFFFAOYSA-N
MW467.55 g/mol
LogP-0.43
Rot. Bonds9

About ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 145222767) has the molecular formula C17H33N5O8S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Nameethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID145222767
Molecular FormulaC17H33N5O8S
Molecular Weight467.55 g/mol
Exact Mass467.20
IUPAC Nameethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NOCC1CCCN1
InChIInChI=1S/C9H17N3O3.C6H10N2O5S.C2H6/c13-7-10-5-3-9(14)12-15-6-8-2-1-4-11-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h7-8,11H,1-6H2,(H,10,13)(H,12,14);5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyQFIDTYZRAQFHPX-UHFFFAOYSA-N
XLogP-0.43
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 145222767) is ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNCCC(=O)NOCC1CCCN1.
What is the InChIKey of ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is QFIDTYZRAQFHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3.C6H10N2O5S.C2H6/c13-7-10-5-3-9(14)12-15-6-8-2-1-4-11-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h7-8,11H,1-6H2,(H,10,13)(H,12,14);5H,1-4H2,(H,10,11,12);1-2H3.
What are the key properties of ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 467.55 g/mol, XLogP of -0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 145222767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).