ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate

C25H28N2O4 — CID 166445682

IUPACethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C25H28N2O4/c1-2-31-24(29)15-9-10-16-27-23(28)17-22(25(27)30)26(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-9,11-15,22H,2,10,16-19H2,1H3/b15-9+/t22-/m0/s1
InChIKeyLBJDVUXGWBNOPN-OZOJFGJPSA-N
MW420.51 g/mol
LogP3.33
Rot. Bonds10

About ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate

ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate (PubChem CID 166445682) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate
PubChem CID166445682
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C25H28N2O4/c1-2-31-24(29)15-9-10-16-27-23(28)17-22(25(27)30)26(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-9,11-15,22H,2,10,16-19H2,1H3/b15-9+/t22-/m0/s1
InChIKeyLBJDVUXGWBNOPN-OZOJFGJPSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44578233
CID 44578233
CID 44204271
CID 44204271
CID 221228
CID 221228
CID 162645613
CID 162645613
CID 171343987
CID 171343987
CID 2852848
CID 2852848
CID 11370917
CID 11370917
CID 11761469
CID 11761469
CID 72820644
CID 72820644
CID 101215505
CID 101215505
CID 166445678
CID 166445678
CID 166445680
CID 166445680

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate (CID 166445682) is ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate is CCOC(=O)/C=C/CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate?
The InChIKey is LBJDVUXGWBNOPN-OZOJFGJPSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-31-24(29)15-9-10-16-27-23(28)17-22(25(27)30)26(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-9,11-15,22H,2,10,16-19H2,1H3/b15-9+/t22-/m0/s1.
What are the key properties of ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate?
ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate has a molecular weight of 420.51 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(3S)-3-(dibenzylamino)-2,5-dioxopyrrolidin-1-yl]pent-2-enoate is sourced from PubChem (CID 166445682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).