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

C15H21NO5 — CID 170830919

IUPACethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CNC(C)=O)cc1
InChIInChI=1S/C15H21NO5/c1-3-21-14(19)8-11-4-6-12(7-5-11)15(20)13(18)9-16-10(2)17/h4-7,13,15,18,20H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyAMORROXTNXCWBR-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.32
Rot. Bonds7

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

ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate (PubChem CID 170830919) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
PubChem CID170830919
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CNC(C)=O)cc1
InChIInChI=1S/C15H21NO5/c1-3-21-14(19)8-11-4-6-12(7-5-11)15(20)13(18)9-16-10(2)17/h4-7,13,15,18,20H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyAMORROXTNXCWBR-UHFFFAOYSA-N
XLogP0.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
CID 170831378
N-[3-(4-benzylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831226
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481
ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate
CID 171884080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate (CID 170830919) is ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(O)C(O)CNC(C)=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate?
The InChIKey is AMORROXTNXCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-21-14(19)8-11-4-6-12(7-5-11)15(20)13(18)9-16-10(2)17/h4-7,13,15,18,20H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate?
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate has a molecular weight of 295.34 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate is sourced from PubChem (CID 170830919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).