ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate

C17H23NO2 — CID 11550821

IUPACethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
SMILESC=CC[C@@H](c1ccccc1)N(C)CC(=C)C(=O)OCC
InChIInChI=1S/C17H23NO2/c1-5-10-16(15-11-8-7-9-12-15)18(4)13-14(3)17(19)20-6-2/h5,7-9,11-12,16H,1,3,6,10,13H2,2,4H3/t16-/m0/s1
InChIKeyHTVQTTKWNNWIQN-INIZCTEOSA-N
MW273.38 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate

ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate (PubChem CID 11550821) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
PubChem CID11550821
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
SMILESC=CC[C@@H](c1ccccc1)N(C)CC(=C)C(=O)OCC
InChIInChI=1S/C17H23NO2/c1-5-10-16(15-11-8-7-9-12-15)18(4)13-14(3)17(19)20-6-2/h5,7-9,11-12,16H,1,3,6,10,13H2,2,4H3/t16-/m0/s1
InChIKeyHTVQTTKWNNWIQN-INIZCTEOSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
CID 135045197
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate
CID 135035866
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl 2-(pent-4-en-2-yloxymethyl)prop-2-enoate
CID 121308140
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate (CID 11550821) is ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate is C=CC[C@@H](c1ccccc1)N(C)CC(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate?
The InChIKey is HTVQTTKWNNWIQN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-10-16(15-11-8-7-9-12-15)18(4)13-14(3)17(19)20-6-2/h5,7-9,11-12,16H,1,3,6,10,13H2,2,4H3/t16-/m0/s1.
What are the key properties of ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate?
ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 11550821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).