[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate

C13H20NO5P — CID 171192289

IUPAC[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(14)11-6-8-12(9-7-11)19-10(3)15/h6-9,13H,4-5,14H2,1-3H3/t13-/m1/s1
InChIKeyGICHAJSTBLBGFP-CYBMUJFWSA-N
MW301.28 g/mol
LogP2.84
Rot. Bonds7

About [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate

[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate (PubChem CID 171192289) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
PubChem CID171192289
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(14)11-6-8-12(9-7-11)19-10(3)15/h6-9,13H,4-5,14H2,1-3H3/t13-/m1/s1
InChIKeyGICHAJSTBLBGFP-CYBMUJFWSA-N
XLogP2.84
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(S)-diethoxyphosphoryl-(4-iodophenyl)methanamine
CID 171191723
(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171191830
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate?
The IUPAC name of [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate (CID 171192289) is [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate is CCOP(=O)(OCC)[C@@H](N)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate?
The InChIKey is GICHAJSTBLBGFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)13(14)11-6-8-12(9-7-11)19-10(3)15/h6-9,13H,4-5,14H2,1-3H3/t13-/m1/s1.
What are the key properties of [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate?
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate has a molecular weight of 301.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate is sourced from PubChem (CID 171192289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).