[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate

C13H17NO5 — CID 170831378

IUPAC[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
SMILESCC(=O)NCC(O)C(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H17NO5/c1-8(15)14-7-12(17)13(18)10-3-5-11(6-4-10)19-9(2)16/h3-6,12-13,17-18H,7H2,1-2H3,(H,14,15)
InChIKeyXEZZWYYJVVFPOV-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.14
Rot. Bonds5

About [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate

[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate (PubChem CID 170831378) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
PubChem CID170831378
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
SMILESCC(=O)NCC(O)C(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H17NO5/c1-8(15)14-7-12(17)13(18)10-3-5-11(6-4-10)19-9(2)16/h3-6,12-13,17-18H,7H2,1-2H3,(H,14,15)
InChIKeyXEZZWYYJVVFPOV-UHFFFAOYSA-N
XLogP0.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
N-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831246
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
N-[3-(4-benzylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831226
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[2,3-dihydroxy-3-(6-methyl-3-pyridinyl)propyl]acetamide
CID 170829544
1-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carboxylic acid
CID 170830862

Frequently Asked Questions

What is the IUPAC name of [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate?
The IUPAC name of [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate (CID 170831378) is [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate.
What is the SMILES notation for [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate?
The canonical SMILES for [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate is CC(=O)NCC(O)C(O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate?
The InChIKey is XEZZWYYJVVFPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-7-12(17)13(18)10-3-5-11(6-4-10)19-9(2)16/h3-6,12-13,17-18H,7H2,1-2H3,(H,14,15).
What are the key properties of [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate?
[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate has a molecular weight of 267.28 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate is sourced from PubChem (CID 170831378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).