tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate

C17H25NO2 — CID 134872785

IUPACtert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
SMILESC/C(NC(C)c1ccccc1)=C(/C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-12(16(19)20-17(4,5)6)13(2)18-14(3)15-10-8-7-9-11-15/h7-11,14,18H,1-6H3/b13-12+
InChIKeyCTCKHQXGUJENKV-OUKQBFOZSA-N
MW275.39 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate

tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate (PubChem CID 134872785) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
PubChem CID134872785
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
SMILESC/C(NC(C)c1ccccc1)=C(/C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-12(16(19)20-17(4,5)6)13(2)18-14(3)15-10-8-7-9-11-15/h7-11,14,18H,1-6H3/b13-12+
InChIKeyCTCKHQXGUJENKV-OUKQBFOZSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
3-amino-2,2,3-trimethyl-N-(1-phenylethyl)butanamide
CID 65264623
2,2-dimethyl-N-(1-phenylethyl)-N'-propan-2-ylpropanediamide
CID 108957197
2-bromo-2-methyl-N-(1-phenylethyl)propanamide
CID 82109308
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
CID 11781293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate?
The IUPAC name of tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate (CID 134872785) is tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate?
The canonical SMILES for tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate is C/C(NC(C)c1ccccc1)=C(/C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate?
The InChIKey is CTCKHQXGUJENKV-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(16(19)20-17(4,5)6)13(2)18-14(3)15-10-8-7-9-11-15/h7-11,14,18H,1-6H3/b13-12+.
What are the key properties of tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate?
tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate is sourced from PubChem (CID 134872785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).