ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate

C8H15NO3 — CID 142510711

IUPACethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\CN)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-5,9H2,1-2H3/b7-6+
InChIKeyWVRKFTQXVZGIMJ-VOTSOKGWSA-N
MW173.21 g/mol
LogP0.43
Rot. Bonds5

About ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate

ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate (PubChem CID 142510711) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
PubChem CID142510711
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\CN)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-5,9H2,1-2H3/b7-6+
InChIKeyWVRKFTQXVZGIMJ-VOTSOKGWSA-N
XLogP0.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
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ethyl 2-(ethoxymethylidene)-4-oxobutanoate
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diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate (CID 142510711) is ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate is CCO/C=C(\CN)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate?
The InChIKey is WVRKFTQXVZGIMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-5,9H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate?
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 142510711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).