ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

C14H19NO2 — CID 15947944

IUPACethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)10-11(2)15-12(3)13-8-6-5-7-9-13/h5-10,12,15H,4H2,1-3H3/b11-10-/t12-/m1/s1
InChIKeyJGWDVIKJXKQCSW-NLYDNYMLSA-N
MW233.31 g/mol
LogP2.80
Rot. Bonds5

About ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 15947944) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID15947944
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)10-11(2)15-12(3)13-8-6-5-7-9-13/h5-10,12,15H,4H2,1-3H3/b11-10-/t12-/m1/s1
InChIKeyJGWDVIKJXKQCSW-NLYDNYMLSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.80
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

prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
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 (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 11163019
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
CID 70551914
CID 70551914
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (CID 15947944) is ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is JGWDVIKJXKQCSW-NLYDNYMLSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-17-14(16)10-11(2)15-12(3)13-8-6-5-7-9-13/h5-10,12,15H,4H2,1-3H3/b11-10-/t12-/m1/s1.
What are the key properties of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 15947944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).