4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol

C11H17N2O6P — CID 171192076

IUPAC4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N2O6P/c1-3-18-20(17,19-4-2)11(12)8-5-6-10(14)9(7-8)13(15)16/h5-7,11,14H,3-4,12H2,1-2H3/t11-/m1/s1
InChIKeySHAKZSLTDFHAEL-LLVKDONJSA-N
MW304.24 g/mol
LogP2.52
Rot. Bonds7

About 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol

4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol (PubChem CID 171192076) has the molecular formula C11H17N2O6P and a molecular weight of 304.24 g/mol. Its IUPAC name is 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
PubChem CID171192076
Molecular FormulaC11H17N2O6P
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N2O6P/c1-3-18-20(17,19-4-2)11(12)8-5-6-10(14)9(7-8)13(15)16/h5-7,11,14H,3-4,12H2,1-2H3/t11-/m1/s1
InChIKeySHAKZSLTDFHAEL-LLVKDONJSA-N
XLogP2.52
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
CID 171199968
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
(S)-diethoxyphosphoryl-(4-iodophenyl)methanamine
CID 171191723
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol?
The IUPAC name of 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol (CID 171192076) is 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol?
The canonical SMILES for 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol is CCOP(=O)(OCC)[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol?
The InChIKey is SHAKZSLTDFHAEL-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17N2O6P/c1-3-18-20(17,19-4-2)11(12)8-5-6-10(14)9(7-8)13(15)16/h5-7,11,14H,3-4,12H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol?
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol has a molecular weight of 304.24 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol is sourced from PubChem (CID 171192076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).