[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid

C13H24N3O4P — CID 135379825

IUPAC[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid
SMILESCC(C)(C#N)ON(C(C(C)(C)C#N)P(=O)(O)O)C(C)(C)C
InChIInChI=1S/C13H24N3O4P/c1-11(2,3)16(20-13(6,7)9-15)10(21(17,18)19)12(4,5)8-14/h10H,1-7H3,(H2,17,18,19)
InChIKeyLLVYVUGSIDWMNN-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.37
Rot. Bonds5

About [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid

[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid (PubChem CID 135379825) has the molecular formula C13H24N3O4P and a molecular weight of 317.33 g/mol. Its IUPAC name is [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid
PubChem CID135379825
Molecular FormulaC13H24N3O4P
Molecular Weight317.33 g/mol
Exact Mass317.15
IUPAC Name[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid
SMILESCC(C)(C#N)ON(C(C(C)(C)C#N)P(=O)(O)O)C(C)(C)C
InChIInChI=1S/C13H24N3O4P/c1-11(2,3)16(20-13(6,7)9-15)10(21(17,18)19)12(4,5)8-14/h10H,1-7H3,(H2,17,18,19)
InChIKeyLLVYVUGSIDWMNN-UHFFFAOYSA-N
XLogP2.37
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(propan-2-yl)amino]oxy-2-methylpropanenitrile
CID 22598552
2-(ditert-butylamino)oxy-2-methylpropanenitrile
CID 102037915
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
(3-cyano-2,4-dimethylpentan-3-yl) dihydrogen phosphate
CID 87592486
butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid
CID 70171309
2-cyanopropan-2-yl prop-2-enoate
CID 87192601
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
methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 55206623
(3-cyano-3-hydroxypropyl)-methylphosphinic acid
CID 71533791
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
CID 71396047

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid?
The IUPAC name of [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid (CID 135379825) is [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid.
What is the SMILES notation for [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid?
The canonical SMILES for [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid is CC(C)(C#N)ON(C(C(C)(C)C#N)P(=O)(O)O)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid?
The InChIKey is LLVYVUGSIDWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N3O4P/c1-11(2,3)16(20-13(6,7)9-15)10(21(17,18)19)12(4,5)8-14/h10H,1-7H3,(H2,17,18,19).
What are the key properties of [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid?
[1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid has a molecular weight of 317.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2-cyano-2-methylpropyl]phosphonic acid is sourced from PubChem (CID 135379825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).