methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate

C11H13N3O2 — CID 63880745

IUPACmethyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccnc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(11(15)16-2)14-7-9-3-4-13-10(5-9)6-12/h3-5,8,14H,7H2,1-2H3
InChIKeyNRBUXPOUOOIIAO-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate

methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate (PubChem CID 63880745) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
PubChem CID63880745
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccnc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(11(15)16-2)14-7-9-3-4-13-10(5-9)6-12/h3-5,8,14H,7H2,1-2H3
InChIKeyNRBUXPOUOOIIAO-UHFFFAOYSA-N
XLogP0.60
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyano-4-pyridinyl)methylamino]-N-propylpropanamide
CID 63883092
methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 66114667
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile
CID 114416679
4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 115752803
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
4-[(2-methylpropoxyamino)methyl]pyridine-2-carbonitrile
CID 82715637
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 63883285
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
4-[(4-phenylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63882521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate (CID 63880745) is methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate is COC(=O)C(C)NCc1ccnc(C#N)c1.
What is the InChIKey of methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate?
The InChIKey is NRBUXPOUOOIIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(11(15)16-2)14-7-9-3-4-13-10(5-9)6-12/h3-5,8,14H,7H2,1-2H3.
What are the key properties of methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate?
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate has a molecular weight of 219.24 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate is sourced from PubChem (CID 63880745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).