methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate

C15H17N3O3 — CID 66483676

IUPACmethyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccncc1C#CCN
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-5-3-9-18(13)14(19)12-6-8-17-10-11(12)4-2-7-16/h6,8,10,13H,3,5,7,9,16H2,1H3
InChIKeyCPJVZZWCRDNKSX-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.17
Rot. Bonds2

About methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 66483676) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID66483676
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccncc1C#CCN
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-5-3-9-18(13)14(19)12-6-8-17-10-11(12)4-2-7-16/h6,8,10,13H,3,5,7,9,16H2,1H3
InChIKeyCPJVZZWCRDNKSX-UHFFFAOYSA-N
XLogP0.17
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.17
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-(3-aminoprop-1-ynyl)-4-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964074
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 82753353
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 115561134
3-(3-aminoprop-1-ynyl)-N-(2,6-dimethylpiperidin-1-yl)pyridine-4-carboxamide
CID 83016440
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66484434
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 66482687
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
3-(3-aminoprop-1-ynyl)-N-(2-hydroxycyclohexyl)pyridine-4-carboxamide
CID 66482908
1-[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 107524071
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate (CID 66483676) is methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccncc1C#CCN.
What is the InChIKey of methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is CPJVZZWCRDNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-15(20)13-5-3-9-18(13)14(19)12-6-8-17-10-11(12)4-2-7-16/h6,8,10,13H,3,5,7,9,16H2,1H3.
What are the key properties of methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66483676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).