ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate

C19H21NO2 — CID 102443653

IUPACethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)14-13-18(17-11-7-4-8-12-17)20-15-16-9-5-3-6-10-16/h3-14,18,20H,2,15H2,1H3/b14-13+/t18-/m1/s1
InChIKeyCYWXKIWODZBUTN-KAUXGEHWSA-N
MW295.38 g/mol
LogP3.64
Rot. Bonds7

About ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate

ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate (PubChem CID 102443653) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate
PubChem CID102443653
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Nameethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)14-13-18(17-11-7-4-8-12-17)20-15-16-9-5-3-6-10-16/h3-14,18,20H,2,15H2,1H3/b14-13+/t18-/m1/s1
InChIKeyCYWXKIWODZBUTN-KAUXGEHWSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate (CID 102443653) is ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate is CCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate?
The InChIKey is CYWXKIWODZBUTN-KAUXGEHWSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-22-19(21)14-13-18(17-11-7-4-8-12-17)20-15-16-9-5-3-6-10-16/h3-14,18,20H,2,15H2,1H3/b14-13+/t18-/m1/s1.
What are the key properties of ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate?
ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-(benzylamino)-4-phenylbut-2-enoate is sourced from PubChem (CID 102443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).