ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine

C13H29N4O3P — CID 144827234

IUPACethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
SMILESC1CCNC1.CC.O=C1N2CCCC(C2)N1P.O=CNO
InChIInChI=1S/C6H11N2OP.C4H9N.C2H6.CH3NO2/c9-6-7-3-1-2-5(4-7)8(6)10;1-2-4-5-3-1;1-2;3-1-2-4/h5H,1-4,10H2;5H,1-4H2;1-2H3;1,4H,(H,2,3)
InChIKeyKDQIVURVLNXZQH-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.19
Rot. Bonds1

About ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine

ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine (PubChem CID 144827234) has the molecular formula C13H29N4O3P and a molecular weight of 320.37 g/mol. Its IUPAC name is ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine.

Molecular Properties

Compound Nameethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
PubChem CID144827234
Molecular FormulaC13H29N4O3P
Molecular Weight320.37 g/mol
Exact Mass320.20
IUPAC Nameethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
SMILESC1CCNC1.CC.O=C1N2CCCC(C2)N1P.O=CNO
InChIInChI=1S/C6H11N2OP.C4H9N.C2H6.CH3NO2/c9-6-7-3-1-2-5(4-7)8(6)10;1-2-4-5-3-1;1-2;3-1-2-4/h5H,1-4,10H2;5H,1-4H2;1-2H3;1,4H,(H,2,3)
InChIKeyKDQIVURVLNXZQH-UHFFFAOYSA-N
XLogP1.19
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine?
The IUPAC name of ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine (CID 144827234) is ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine.
What is the SMILES notation for ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine?
The canonical SMILES for ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine is C1CCNC1.CC.O=C1N2CCCC(C2)N1P.O=CNO.
What is the InChIKey of ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine?
The InChIKey is KDQIVURVLNXZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2OP.C4H9N.C2H6.CH3NO2/c9-6-7-3-1-2-5(4-7)8(6)10;1-2-4-5-3-1;1-2;3-1-2-4/h5H,1-4,10H2;5H,1-4H2;1-2H3;1,4H,(H,2,3).
What are the key properties of ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine?
ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine has a molecular weight of 320.37 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine is sourced from PubChem (CID 144827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).