methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate

C15H17NO4 — CID 81112947

IUPACmethyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H17NO4/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)16(2)10-14(18)20-3/h6-7,9,17H,8,10H2,1-3H3
InChIKeyOSHLIRKHUPDFCA-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.58
Rot. Bonds3

About methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate

methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate (PubChem CID 81112947) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
PubChem CID81112947
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H17NO4/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)16(2)10-14(18)20-3/h6-7,9,17H,8,10H2,1-3H3
InChIKeyOSHLIRKHUPDFCA-UHFFFAOYSA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
methyl 2-[(2-chloro-4-methylbenzoyl)-methylamino]acetate
CID 106509702
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate (CID 81112947) is methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The InChIKey is OSHLIRKHUPDFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)16(2)10-14(18)20-3/h6-7,9,17H,8,10H2,1-3H3.
What are the key properties of methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate has a molecular weight of 275.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate is sourced from PubChem (CID 81112947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).