methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate

C11H18N2O2 — CID 79896170

IUPACmethyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate
SMILESCOC(=O)C=CN(CCC#N)CC(C)C
InChIInChI=1S/C11H18N2O2/c1-10(2)9-13(7-4-6-12)8-5-11(14)15-3/h5,8,10H,4,7,9H2,1-3H3
InChIKeyXAUBJCPFGUJIGV-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.54
Rot. Bonds6

About methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate

methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate (PubChem CID 79896170) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate
PubChem CID79896170
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate
SMILESCOC(=O)C=CN(CCC#N)CC(C)C
InChIInChI=1S/C11H18N2O2/c1-10(2)9-13(7-4-6-12)8-5-11(14)15-3/h5,8,10H,4,7,9H2,1-3H3
InChIKeyXAUBJCPFGUJIGV-UHFFFAOYSA-N
XLogP1.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]prop-2-enoate
CID 79897133
methyl 3-[1-cyanopropan-2-yl(methyl)amino]prop-2-enoate
CID 79897229
methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
CID 5370662
N-tert-butyl-2-[2-cyanoethyl(2-methylpropyl)amino]acetamide
CID 54940342
2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid
CID 103224696
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate?
The IUPAC name of methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate (CID 79896170) is methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate?
The canonical SMILES for methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate is COC(=O)C=CN(CCC#N)CC(C)C.
What is the InChIKey of methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate?
The InChIKey is XAUBJCPFGUJIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(2)9-13(7-4-6-12)8-5-11(14)15-3/h5,8,10H,4,7,9H2,1-3H3.
What are the key properties of methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate?
methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate has a molecular weight of 210.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate is sourced from PubChem (CID 79896170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).