[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate

C19H22N3O8P — CID 154662724

IUPAC[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate
SMILESCC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C19H22N3O8P/c1-14(23)30-21-11-5-8-17(19(21)24)31(27,20-12-15-6-3-2-4-7-15)28-13-16-9-10-18(29-16)22(25)26/h2-4,6-7,9-10,17H,5,8,11-13H2,1H3,(H,20,27)
InChIKeyBOKBRERPSDJBSI-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.16
Rot. Bonds9

About [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate

[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate (PubChem CID 154662724) has the molecular formula C19H22N3O8P and a molecular weight of 451.37 g/mol. Its IUPAC name is [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate.

Molecular Properties

Compound Name[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate
PubChem CID154662724
Molecular FormulaC19H22N3O8P
Molecular Weight451.37 g/mol
Exact Mass451.11
IUPAC Name[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate
SMILESCC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C19H22N3O8P/c1-14(23)30-21-11-5-8-17(19(21)24)31(27,20-12-15-6-3-2-4-7-15)28-13-16-9-10-18(29-16)22(25)26/h2-4,6-7,9-10,17H,5,8,11-13H2,1H3,(H,20,27)
InChIKeyBOKBRERPSDJBSI-UHFFFAOYSA-N
XLogP3.16
TPSA141.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate?
The IUPAC name of [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate (CID 154662724) is [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate.
What is the SMILES notation for [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate?
The canonical SMILES for [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate is CC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O.
What is the InChIKey of [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate?
The InChIKey is BOKBRERPSDJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O8P/c1-14(23)30-21-11-5-8-17(19(21)24)31(27,20-12-15-6-3-2-4-7-15)28-13-16-9-10-18(29-16)22(25)26/h2-4,6-7,9-10,17H,5,8,11-13H2,1H3,(H,20,27).
What are the key properties of [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate?
[3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate has a molecular weight of 451.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate is sourced from PubChem (CID 154662724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).