ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate

C15H18N2O4 — CID 107521797

IUPACethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ncccc1C#CCCO
InChIInChI=1S/C15H18N2O4/c1-3-21-13(19)11-17(2)15(20)14-12(7-4-5-10-18)8-6-9-16-14/h6,8-9,18H,3,5,10-11H2,1-2H3
InChIKeyMHIXBTUYJAYPET-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate

ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate (PubChem CID 107521797) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate
PubChem CID107521797
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ncccc1C#CCCO
InChIInChI=1S/C15H18N2O4/c1-3-21-13(19)11-17(2)15(20)14-12(7-4-5-10-18)8-6-9-16-14/h6,8-9,18H,3,5,10-11H2,1-2H3
InChIKeyMHIXBTUYJAYPET-UHFFFAOYSA-N
XLogP0.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 107522845
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylpyridine-2-carboxamide
CID 107524633
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 107523143
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-2-carboxamide
CID 107521925
N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 107521621
N-[2-(cyclopropylamino)-2-oxoethyl]-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
CID 107521941
N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
CID 107523217
ethyl 3-oct-1-ynylpyridine-2-carboxylate
CID 118976104
N-(cyclopropylmethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107520618
N-[3-(ethylamino)-3-oxopropyl]-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107523109
N-(2-butoxyethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107522126
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 107521173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate (CID 107521797) is ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ncccc1C#CCCO.
What is the InChIKey of ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate?
The InChIKey is MHIXBTUYJAYPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-21-13(19)11-17(2)15(20)14-12(7-4-5-10-18)8-6-9-16-14/h6,8-9,18H,3,5,10-11H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate?
ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate has a molecular weight of 290.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-methylamino]acetate is sourced from PubChem (CID 107521797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).