ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate

C11H12N2O2 — CID 170470682

IUPACethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccnc1N
InChIInChI=1S/C11H12N2O2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h4,6,8H,2,7H2,1H3,(H2,12,13)
InChIKeyUQARRBURRXVHRM-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.97
Rot. Bonds2

About ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate

ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate (PubChem CID 170470682) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
PubChem CID170470682
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccnc1N
InChIInChI=1S/C11H12N2O2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h4,6,8H,2,7H2,1H3,(H2,12,13)
InChIKeyUQARRBURRXVHRM-UHFFFAOYSA-N
XLogP0.97
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
CID 170470964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate (CID 170470682) is ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cccnc1N.
What is the InChIKey of ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate?
The InChIKey is UQARRBURRXVHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h4,6,8H,2,7H2,1H3,(H2,12,13).
What are the key properties of ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate?
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate has a molecular weight of 204.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).