methyl 3-(cyanomethylamino)propanoate

C6H10N2O2 — CID 11423652

IUPACmethyl 3-(cyanomethylamino)propanoate
SMILESCOC(=O)CCNCC#N
InChIInChI=1S/C6H10N2O2/c1-10-6(9)2-4-8-5-3-7/h8H,2,4-5H2,1H3
InChIKeyLHYHUMYUAVSYTO-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.34
Rot. Bonds4

About methyl 3-(cyanomethylamino)propanoate

methyl 3-(cyanomethylamino)propanoate (PubChem CID 11423652) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is methyl 3-(cyanomethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyanomethylamino)propanoate
PubChem CID11423652
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namemethyl 3-(cyanomethylamino)propanoate
SMILESCOC(=O)CCNCC#N
InChIInChI=1S/C6H10N2O2/c1-10-6(9)2-4-8-5-3-7/h8H,2,4-5H2,1H3
InChIKeyLHYHUMYUAVSYTO-UHFFFAOYSA-N
XLogP-0.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methyl-3-(methylamino)propanoate
CID 13129055
3-(Methylazaniumyl)propanoate
CID 25202453
Ethyl 3-(methylamino)propanoate
CID 541480
Methyl 3-(methylamino)propanoate
CID 12414198
Methyl 3-[(propan-2-yl)amino]propanoate
CID 12774812
Ethyl N-ethyl-beta-alaninate
CID 90223
Methyl N-ethyl-beta-alaninate
CID 76973
Methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
Methyl 3-(methylamino)propanoate hydrochloride
CID 12414199
Methyl 3-(butylamino)propanoate
CID 15828524
Methyl 3-((3-methoxy-3-oxopropyl)amino)propanoate
CID 228222
Methyl 3-(propylamino)propanoate
CID 10630640

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethylamino)propanoate?
The IUPAC name of methyl 3-(cyanomethylamino)propanoate (CID 11423652) is methyl 3-(cyanomethylamino)propanoate.
What is the SMILES notation for methyl 3-(cyanomethylamino)propanoate?
The canonical SMILES for methyl 3-(cyanomethylamino)propanoate is COC(=O)CCNCC#N.
What is the InChIKey of methyl 3-(cyanomethylamino)propanoate?
The InChIKey is LHYHUMYUAVSYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-10-6(9)2-4-8-5-3-7/h8H,2,4-5H2,1H3.
What are the key properties of methyl 3-(cyanomethylamino)propanoate?
methyl 3-(cyanomethylamino)propanoate has a molecular weight of 142.16 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethylamino)propanoate is sourced from PubChem (CID 11423652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).