tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate

C19H27NO4 — CID 101194893

IUPACtert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate
SMILESCCOC(=O)CC(N/C(C)=C/C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-6-23-17(21)13-16(15-10-8-7-9-11-15)20-14(2)12-18(22)24-19(3,4)5/h7-12,16,20H,6,13H2,1-5H3/b14-12+
InChIKeyRWPSWCSFJDTZHC-WYMLVPIESA-N
MW333.43 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate

tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate (PubChem CID 101194893) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate
PubChem CID101194893
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate
SMILESCCOC(=O)CC(N/C(C)=C/C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-6-23-17(21)13-16(15-10-8-7-9-11-15)20-14(2)12-18(22)24-19(3,4)5/h7-12,16,20H,6,13H2,1-5H3/b14-12+
InChIKeyRWPSWCSFJDTZHC-WYMLVPIESA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2737412
Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
Stk364061
CID 2847047
6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 3-methyl-cyclohexyl ester
CID 3090718
Pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-6-methyl-2-oxo-4-phenyl-, ethyl ester
CID 614956
Propan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830439
Allyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3500644
2-Methoxyethyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate (CID 101194893) is tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate is CCOC(=O)CC(N/C(C)=C/C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate?
The InChIKey is RWPSWCSFJDTZHC-WYMLVPIESA-N. The full InChI is InChI=1S/C19H27NO4/c1-6-23-17(21)13-16(15-10-8-7-9-11-15)20-14(2)12-18(22)24-19(3,4)5/h7-12,16,20H,6,13H2,1-5H3/b14-12+.
What are the key properties of tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate?
tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate is sourced from PubChem (CID 101194893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).