ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate

C21H26F2N2O5 — CID 57303766

IUPACethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H26F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3
InChIKeyHEDYUZWCRQXBHD-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.18
Rot. Bonds9

About ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate

ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate (PubChem CID 57303766) has the molecular formula C21H26F2N2O5 and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate
PubChem CID57303766
Molecular FormulaC21H26F2N2O5
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Nameethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H26F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3
InChIKeyHEDYUZWCRQXBHD-UHFFFAOYSA-N
XLogP2.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate (CID 57303766) is ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate?
The InChIKey is HEDYUZWCRQXBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3.
What are the key properties of ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate?
ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate has a molecular weight of 424.44 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 57303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).