2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

C13H15NO3 — CID 78933475

IUPAC2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc([C@H](C)O)c1
InChIInChI=1S/C13H15NO3/c1-3-7-14-13(16)9-17-12-6-4-5-11(8-12)10(2)15/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,16)/t10-/m0/s1
InChIKeyUVMXLHPRMMWYOR-JTQLQIEISA-N
MW233.27 g/mol
LogP0.87
Rot. Bonds5

About 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 78933475) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID78933475
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc([C@H](C)O)c1
InChIInChI=1S/C13H15NO3/c1-3-7-14-13(16)9-17-12-6-4-5-11(8-12)10(2)15/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,16)/t10-/m0/s1
InChIKeyUVMXLHPRMMWYOR-JTQLQIEISA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 55188631
N-(cyanomethyl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 63365692
2-[4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78930659
2-[3-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 43504220
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
2-[3-(1-hydroxyethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 61486589
2-[3-(1-hydroxyethyl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 110884628
N-carbamoyl-2-[3-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78934402
2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63365748
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 107720581
N-(2-chlorophenyl)-2-[3-(1-hydroxyethyl)phenoxy]acetamide
CID 43504310
2-[3-(1-hydroxyethyl)phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 110884631

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (CID 78933475) is 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cccc([C@H](C)O)c1.
What is the InChIKey of 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is UVMXLHPRMMWYOR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-7-14-13(16)9-17-12-6-4-5-11(8-12)10(2)15/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 233.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 78933475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).