methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate

C10H14N2O3 — CID 177013208

IUPACmethyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(CC#N)CCC(=O)OC
InChIInChI=1S/C10H14N2O3/c1-8(2)10(14)12(7-5-11)6-4-9(13)15-3/h1,4,6-7H2,2-3H3
InChIKeyCJHXNDDHUNSGJK-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.48
Rot. Bonds5

About methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate

methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate (PubChem CID 177013208) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate
PubChem CID177013208
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(CC#N)CCC(=O)OC
InChIInChI=1S/C10H14N2O3/c1-8(2)10(14)12(7-5-11)6-4-9(13)15-3/h1,4,6-7H2,2-3H3
InChIKeyCJHXNDDHUNSGJK-UHFFFAOYSA-N
XLogP0.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
CID 62013597
methyl 6-methylhept-6-enoate
CID 12590016
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate
CID 90728181
methyl 3-[dimethylamino(methyl)amino]propanoate;hydrobromide
CID 175531341
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate
CID 20566212
methyl 2-[amino(cyanomethyl)amino]acetate
CID 129156332
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate?
The IUPAC name of methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate (CID 177013208) is methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate?
The canonical SMILES for methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate is C=C(C)C(=O)N(CC#N)CCC(=O)OC.
What is the InChIKey of methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate?
The InChIKey is CJHXNDDHUNSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-8(2)10(14)12(7-5-11)6-4-9(13)15-3/h1,4,6-7H2,2-3H3.
What are the key properties of methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate?
methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate has a molecular weight of 210.23 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate is sourced from PubChem (CID 177013208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).