butyl 2-amino-4-nitrooxy-4-phenylbutanoate

C14H20N2O5 — CID 69042361

IUPACbutyl 2-amino-4-nitrooxy-4-phenylbutanoate
SMILESCCCCOC(=O)C(N)CC(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H20N2O5/c1-2-3-9-20-14(17)12(15)10-13(21-16(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,15H2,1H3
InChIKeyULYHHXGLLCBPPG-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.00
Rot. Bonds9

About butyl 2-amino-4-nitrooxy-4-phenylbutanoate

butyl 2-amino-4-nitrooxy-4-phenylbutanoate (PubChem CID 69042361) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is butyl 2-amino-4-nitrooxy-4-phenylbutanoate.

Molecular Properties

Compound Namebutyl 2-amino-4-nitrooxy-4-phenylbutanoate
PubChem CID69042361
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namebutyl 2-amino-4-nitrooxy-4-phenylbutanoate
SMILESCCCCOC(=O)C(N)CC(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H20N2O5/c1-2-3-9-20-14(17)12(15)10-13(21-16(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,15H2,1H3
InChIKeyULYHHXGLLCBPPG-UHFFFAOYSA-N
XLogP2.00
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4-nitrooxy-4-phenylbutanoate?
The IUPAC name of butyl 2-amino-4-nitrooxy-4-phenylbutanoate (CID 69042361) is butyl 2-amino-4-nitrooxy-4-phenylbutanoate.
What is the SMILES notation for butyl 2-amino-4-nitrooxy-4-phenylbutanoate?
The canonical SMILES for butyl 2-amino-4-nitrooxy-4-phenylbutanoate is CCCCOC(=O)C(N)CC(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of butyl 2-amino-4-nitrooxy-4-phenylbutanoate?
The InChIKey is ULYHHXGLLCBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-3-9-20-14(17)12(15)10-13(21-16(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,15H2,1H3.
What are the key properties of butyl 2-amino-4-nitrooxy-4-phenylbutanoate?
butyl 2-amino-4-nitrooxy-4-phenylbutanoate has a molecular weight of 296.32 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4-nitrooxy-4-phenylbutanoate is sourced from PubChem (CID 69042361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).