2-phenylethenyl 3-amino-2-methylbut-2-enoate

C13H15NO2 — CID 175322238

IUPAC2-phenylethenyl 3-amino-2-methylbut-2-enoate
SMILESCC(N)=C(C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C13H15NO2/c1-10(11(2)14)13(15)16-9-8-12-6-4-3-5-7-12/h3-9H,14H2,1-2H3
InChIKeyCEIMKVXJCUAIAT-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.45
Rot. Bonds3

About 2-phenylethenyl 3-amino-2-methylbut-2-enoate

2-phenylethenyl 3-amino-2-methylbut-2-enoate (PubChem CID 175322238) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-phenylethenyl 3-amino-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-phenylethenyl 3-amino-2-methylbut-2-enoate
PubChem CID175322238
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-phenylethenyl 3-amino-2-methylbut-2-enoate
SMILESCC(N)=C(C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C13H15NO2/c1-10(11(2)14)13(15)16-9-8-12-6-4-3-5-7-12/h3-9H,14H2,1-2H3
InChIKeyCEIMKVXJCUAIAT-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
CID 174499204
2-phenylethenyl 2-oxobutanoate
CID 68843055
2-phenylethenyl propanoate
CID 15502186
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
acetic acid;stilbene
CID 172803728
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-nitroethenylbenzene;2-phenylethenyl acetate
CID 157123844
2-phenylethenyl 2,3-dihydroxypropanoate
CID 141412154
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl 3-amino-2-methylbut-2-enoate?
The IUPAC name of 2-phenylethenyl 3-amino-2-methylbut-2-enoate (CID 175322238) is 2-phenylethenyl 3-amino-2-methylbut-2-enoate.
What is the SMILES notation for 2-phenylethenyl 3-amino-2-methylbut-2-enoate?
The canonical SMILES for 2-phenylethenyl 3-amino-2-methylbut-2-enoate is CC(N)=C(C)C(=O)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl 3-amino-2-methylbut-2-enoate?
The InChIKey is CEIMKVXJCUAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(11(2)14)13(15)16-9-8-12-6-4-3-5-7-12/h3-9H,14H2,1-2H3.
What are the key properties of 2-phenylethenyl 3-amino-2-methylbut-2-enoate?
2-phenylethenyl 3-amino-2-methylbut-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenyl 3-amino-2-methylbut-2-enoate is sourced from PubChem (CID 175322238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).