ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

C18H27NO4 — CID 11163019

IUPACethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/N[C@H](C)c1ccccc1)C(OCC)OCC
InChIInChI=1S/C18H27NO4/c1-5-21-17(20)13-16(18(22-6-2)23-7-3)19-14(4)15-11-9-8-10-12-15/h8-14,18-19H,5-7H2,1-4H3/b16-13+/t14-/m1/s1
InChIKeyQEGBCZIEZGFUQI-LBFFYKKLSA-N
MW321.42 g/mol
LogP3.18
Rot. Bonds10

About ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 11163019) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID11163019
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/N[C@H](C)c1ccccc1)C(OCC)OCC
InChIInChI=1S/C18H27NO4/c1-5-21-17(20)13-16(18(22-6-2)23-7-3)19-14(4)15-11-9-8-10-12-15/h8-14,18-19H,5-7H2,1-4H3/b16-13+/t14-/m1/s1
InChIKeyQEGBCZIEZGFUQI-LBFFYKKLSA-N
XLogP3.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 118589322

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (CID 11163019) is ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C=C(/N[C@H](C)c1ccccc1)C(OCC)OCC.
What is the InChIKey of ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is QEGBCZIEZGFUQI-LBFFYKKLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-21-17(20)13-16(18(22-6-2)23-7-3)19-14(4)15-11-9-8-10-12-15/h8-14,18-19H,5-7H2,1-4H3/b16-13+/t14-/m1/s1.
What are the key properties of ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 11163019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).