methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate

C12H13N3O3 — CID 54974362

IUPACmethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cncc(C#CCN)c1
InChIInChI=1S/C12H13N3O3/c1-18-11(16)8-15-12(17)10-5-9(3-2-4-13)6-14-7-10/h5-7H,4,8,13H2,1H3,(H,15,17)
InChIKeyAOBOQROIDDBYLQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.71
Rot. Bonds3

About methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate

methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate (PubChem CID 54974362) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
PubChem CID54974362
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cncc(C#CCN)c1
InChIInChI=1S/C12H13N3O3/c1-18-11(16)8-15-12(17)10-5-9(3-2-4-13)6-14-7-10/h5-7H,4,8,13H2,1H3,(H,15,17)
InChIKeyAOBOQROIDDBYLQ-UHFFFAOYSA-N
XLogP-0.71
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 54974505
5-(3-aminoprop-1-ynyl)-N-(2-propan-2-yloxyethyl)pyridine-3-carboxamide
CID 104764922
methyl 5-(3-aminoprop-1-ynyl)pyridine-3-carboxylate;hydrochloride
CID 163333350
5-(3-aminoprop-1-ynyl)-N',N'-dimethylpyridine-3-carbohydrazide
CID 83023049
5-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)pyridine-3-carboxamide
CID 113485891
N-(2-amino-2-oxoethyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54975137
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
CID 79696589
5-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 106422423
5-(3-aminoprop-1-ynyl)-N-(2-methoxycyclopentyl)pyridine-3-carboxamide
CID 62086672
methyl 6-[(5-hex-1-ynylpyridine-3-carbonyl)amino]hexanoate
CID 3710858
5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 80612685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate (CID 54974362) is methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cncc(C#CCN)c1.
What is the InChIKey of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate?
The InChIKey is AOBOQROIDDBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-11(16)8-15-12(17)10-5-9(3-2-4-13)6-14-7-10/h5-7H,4,8,13H2,1H3,(H,15,17).
What are the key properties of methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate?
methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate has a molecular weight of 247.25 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 54974362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).