methyl 4-amino-2-cyano-3-methylpent-2-enoate

C8H12N2O2 — CID 173446909

IUPACmethyl 4-amino-2-cyano-3-methylpent-2-enoate
SMILESCOC(=O)C(C#N)=C(C)C(C)N
InChIInChI=1S/C8H12N2O2/c1-5(6(2)10)7(4-9)8(11)12-3/h6H,10H2,1-3H3
InChIKeyRXDGQKDGBICAIA-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.35
Rot. Bonds2

About methyl 4-amino-2-cyano-3-methylpent-2-enoate

methyl 4-amino-2-cyano-3-methylpent-2-enoate (PubChem CID 173446909) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 4-amino-2-cyano-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-2-cyano-3-methylpent-2-enoate
PubChem CID173446909
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 4-amino-2-cyano-3-methylpent-2-enoate
SMILESCOC(=O)C(C#N)=C(C)C(C)N
InChIInChI=1S/C8H12N2O2/c1-5(6(2)10)7(4-9)8(11)12-3/h6H,10H2,1-3H3
InChIKeyRXDGQKDGBICAIA-UHFFFAOYSA-N
XLogP0.35
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
CID 5325210
methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
CID 140615200
methyl 2-cyano-3-(dimethylamino)but-2-enoate
CID 123934872
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
CID 174676083
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
methyl (Z)-2-cyano-3-(dimethylamino)-3-(methylamino)prop-2-enoate
CID 12510909
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
CID 55267215
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
methyl 2-aminopropanoate
CID 159707893
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-cyano-3-methylpent-2-enoate?
The IUPAC name of methyl 4-amino-2-cyano-3-methylpent-2-enoate (CID 173446909) is methyl 4-amino-2-cyano-3-methylpent-2-enoate.
What is the SMILES notation for methyl 4-amino-2-cyano-3-methylpent-2-enoate?
The canonical SMILES for methyl 4-amino-2-cyano-3-methylpent-2-enoate is COC(=O)C(C#N)=C(C)C(C)N.
What is the InChIKey of methyl 4-amino-2-cyano-3-methylpent-2-enoate?
The InChIKey is RXDGQKDGBICAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(6(2)10)7(4-9)8(11)12-3/h6H,10H2,1-3H3.
What are the key properties of methyl 4-amino-2-cyano-3-methylpent-2-enoate?
methyl 4-amino-2-cyano-3-methylpent-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-cyano-3-methylpent-2-enoate is sourced from PubChem (CID 173446909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).