4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde

C13H20NO5P — CID 171191870

IUPAC4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde
SMILESCCOP(=O)(OCC)[C@](C)(N)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(3,14)19-12-8-6-11(10-15)7-9-12/h6-10H,4-5,14H2,1-3H3/t13-/m1/s1
InChIKeyBIGPXCMKJVKNLY-CYBMUJFWSA-N
MW301.28 g/mol
LogP2.78
Rot. Bonds8

About 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde

4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde (PubChem CID 171191870) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde
PubChem CID171191870
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde
SMILESCCOP(=O)(OCC)[C@](C)(N)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(3,14)19-12-8-6-11(10-15)7-9-12/h6-10H,4-5,14H2,1-3H3/t13-/m1/s1
InChIKeyBIGPXCMKJVKNLY-CYBMUJFWSA-N
XLogP2.78
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde?
The IUPAC name of 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde (CID 171191870) is 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde.
What is the SMILES notation for 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde?
The canonical SMILES for 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde is CCOP(=O)(OCC)[C@](C)(N)Oc1ccc(C=O)cc1.
What is the InChIKey of 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde?
The InChIKey is BIGPXCMKJVKNLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(3,14)19-12-8-6-11(10-15)7-9-12/h6-10H,4-5,14H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde?
4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde has a molecular weight of 301.28 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-1-diethoxyphosphorylethoxy]benzaldehyde is sourced from PubChem (CID 171191870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).