butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate

C20H42NO6P — CID 102071689

IUPACbutyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
SMILESCCCCOC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C20H42NO6P/c1-11-14-15-24-17(22)16(4)27-21(20(8,9)10)18(19(5,6)7)28(23,25-12-2)26-13-3/h16,18H,11-15H2,1-10H3
InChIKeyBIEWFUMQIBGESW-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.39
Rot. Bonds12

About butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate

butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate (PubChem CID 102071689) has the molecular formula C20H42NO6P and a molecular weight of 423.53 g/mol. Its IUPAC name is butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate.

Molecular Properties

Compound Namebutyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
PubChem CID102071689
Molecular FormulaC20H42NO6P
Molecular Weight423.53 g/mol
Exact Mass423.27
IUPAC Namebutyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
SMILESCCCCOC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C20H42NO6P/c1-11-14-15-24-17(22)16(4)27-21(20(8,9)10)18(19(5,6)7)28(23,25-12-2)26-13-3/h16,18H,11-15H2,1-10H3
InChIKeyBIEWFUMQIBGESW-UHFFFAOYSA-N
XLogP5.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 101073397
5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
CID 58338839
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 102290558
N-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 23143931
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
CID 10935280
CID 10935280
2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropan-2-yl formate;N-tert-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 163621446
N-tert-butyl-N-[1-[ethoxy(propan-2-yloxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 91262510
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
CID 72712429
CID 72712429

Frequently Asked Questions

What is the IUPAC name of butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The IUPAC name of butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate (CID 102071689) is butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate.
What is the SMILES notation for butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The canonical SMILES for butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate is CCCCOC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C.
What is the InChIKey of butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The InChIKey is BIEWFUMQIBGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO6P/c1-11-14-15-24-17(22)16(4)27-21(20(8,9)10)18(19(5,6)7)28(23,25-12-2)26-13-3/h16,18H,11-15H2,1-10H3.
What are the key properties of butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate has a molecular weight of 423.53 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate is sourced from PubChem (CID 102071689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).