ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate

C22H24N2O3 — CID 171343987

IUPACethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(NCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-2-27-21(25)14-19-13-20(23-15-17-9-5-3-6-10-17)22(26)24(19)16-18-11-7-4-8-12-18/h3-12,14,20,23H,2,13,15-16H2,1H3/b19-14+
InChIKeyJZWRMSVYMPZWEB-XMHGGMMESA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds7

About ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate

ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate (PubChem CID 171343987) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate
PubChem CID171343987
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(NCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-2-27-21(25)14-19-13-20(23-15-17-9-5-3-6-10-17)22(26)24(19)16-18-11-7-4-8-12-18/h3-12,14,20,23H,2,13,15-16H2,1H3/b19-14+
InChIKeyJZWRMSVYMPZWEB-XMHGGMMESA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate (CID 171343987) is ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(NCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate?
The InChIKey is JZWRMSVYMPZWEB-XMHGGMMESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-27-21(25)14-19-13-20(23-15-17-9-5-3-6-10-17)22(26)24(19)16-18-11-7-4-8-12-18/h3-12,14,20,23H,2,13,15-16H2,1H3/b19-14+.
What are the key properties of ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate?
ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate has a molecular weight of 364.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-benzyl-4-(benzylamino)-5-oxopyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 171343987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).