dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate

C18H21NO5 — CID 135026691

IUPACdimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=C(NCc2ccccc2)CCC1=O)C(=O)OC
InChIInChI=1S/C18H21NO5/c1-23-17(21)14(18(22)24-2)10-13-15(8-9-16(13)20)19-11-12-6-4-3-5-7-12/h3-7,14,19H,8-11H2,1-2H3
InChIKeyWMWXDOVFXIJVLU-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.75
Rot. Bonds7

About dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate

dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate (PubChem CID 135026691) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate
PubChem CID135026691
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namedimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=C(NCc2ccccc2)CCC1=O)C(=O)OC
InChIInChI=1S/C18H21NO5/c1-23-17(21)14(18(22)24-2)10-13-15(8-9-16(13)20)19-11-12-6-4-3-5-7-12/h3-7,14,19H,8-11H2,1-2H3
InChIKeyWMWXDOVFXIJVLU-UHFFFAOYSA-N
XLogP1.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate (CID 135026691) is dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate is COC(=O)C(CC1=C(NCc2ccccc2)CCC1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate?
The InChIKey is WMWXDOVFXIJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-17(21)14(18(22)24-2)10-13-15(8-9-16(13)20)19-11-12-6-4-3-5-7-12/h3-7,14,19H,8-11H2,1-2H3.
What are the key properties of dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate?
dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate has a molecular weight of 331.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate is sourced from PubChem (CID 135026691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).