ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate

C15H17NO4 — CID 115999968

IUPACethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C15H17NO4/c1-3-20-14(18)10-16-15(19)13-8-11(2)7-12(9-13)5-4-6-17/h7-9,17H,3,6,10H2,1-2H3,(H,16,19)
InChIKeyACWVYHJBSJTUIR-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.63
Rot. Bonds4

About ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate

ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate (PubChem CID 115999968) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
PubChem CID115999968
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C15H17NO4/c1-3-20-14(18)10-16-15(19)13-8-11(2)7-12(9-13)5-4-6-17/h7-9,17H,3,6,10H2,1-2H3,(H,16,19)
InChIKeyACWVYHJBSJTUIR-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46544273
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875
N-[2-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 115999982
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106217813
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate
CID 60820951
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
[2-(carbamoylamino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2116853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate (CID 115999968) is ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(C)cc(C#CCO)c1.
What is the InChIKey of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate?
The InChIKey is ACWVYHJBSJTUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-14(18)10-16-15(19)13-8-11(2)7-12(9-13)5-4-6-17/h7-9,17H,3,6,10H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate?
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate has a molecular weight of 275.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate is sourced from PubChem (CID 115999968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).