methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate

C12H14N2O2 — CID 62365284

IUPACmethyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
SMILESC#CCNC(C)(C(=O)OC)c1cccnc1
InChIInChI=1S/C12H14N2O2/c1-4-7-14-12(2,11(15)16-3)10-6-5-8-13-9-10/h1,5-6,8-9,14H,7H2,2-3H3
InChIKeyAXJTXDAHCUOJBQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.69
Rot. Bonds4

About methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate

methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate (PubChem CID 62365284) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
PubChem CID62365284
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
SMILESC#CCNC(C)(C(=O)OC)c1cccnc1
InChIInChI=1S/C12H14N2O2/c1-4-7-14-12(2,11(15)16-3)10-6-5-8-13-9-10/h1,5-6,8-9,14H,7H2,2-3H3
InChIKeyAXJTXDAHCUOJBQ-UHFFFAOYSA-N
XLogP0.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.69
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

methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
methyl 2-(2-methoxyanilino)-2-pyridin-3-ylpropanoate
CID 60994852
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
2-(2-methoxyethylamino)-2-pyridin-3-ylpropanamide
CID 62540330
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
2-(3-methoxypropylamino)-2-pyridin-3-ylpropanoic acid
CID 114990589
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
ethyl 2-[2-(diethylamino)ethylamino]-2-pyridin-3-ylpropanoate
CID 60992807
2-(cyclopropylmethylamino)-2-pyridin-3-ylpropanoic acid
CID 61002220

Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate (CID 62365284) is methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate is C#CCNC(C)(C(=O)OC)c1cccnc1.
What is the InChIKey of methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate?
The InChIKey is AXJTXDAHCUOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-7-14-12(2,11(15)16-3)10-6-5-8-13-9-10/h1,5-6,8-9,14H,7H2,2-3H3.
What are the key properties of methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate?
methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate has a molecular weight of 218.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate is sourced from PubChem (CID 62365284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).