ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate

C21H25NO2 — CID 11834278

IUPACethyl (E,4S)-4-(dibenzylamino)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-24-21(23)15-14-18(2)22(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,18H,3,16-17H2,1-2H3/b15-14+/t18-/m0/s1
InChIKeyJKYVHNGUIMNYCY-JJJPLKNQSA-N
MW323.44 g/mol
LogP4.20
Rot. Bonds8

About ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate

ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate (PubChem CID 11834278) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(dibenzylamino)pent-2-enoate
PubChem CID11834278
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl (E,4S)-4-(dibenzylamino)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-24-21(23)15-14-18(2)22(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,18H,3,16-17H2,1-2H3/b15-14+/t18-/m0/s1
InChIKeyJKYVHNGUIMNYCY-JJJPLKNQSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate (CID 11834278) is ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate is CCOC(=O)/C=C/[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate?
The InChIKey is JKYVHNGUIMNYCY-JJJPLKNQSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-24-21(23)15-14-18(2)22(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,18H,3,16-17H2,1-2H3/b15-14+/t18-/m0/s1.
What are the key properties of ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate?
ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate has a molecular weight of 323.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(dibenzylamino)pent-2-enoate is sourced from PubChem (CID 11834278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).