ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate

C20H28N2O5 — CID 15660876

IUPACethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-3-27-20(26)19(25)16-10-7-13-22(16)18(24)12-11-17(23)21(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,25H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyHRANSJXFIPEFEO-UCFFOFKASA-N
MW376.45 g/mol
LogP1.34
Rot. Bonds8

About ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate

ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate (PubChem CID 15660876) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
PubChem CID15660876
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-3-27-20(26)19(25)16-10-7-13-22(16)18(24)12-11-17(23)21(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,25H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyHRANSJXFIPEFEO-UCFFOFKASA-N
XLogP1.34
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate (CID 15660876) is ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate is CCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The InChIKey is HRANSJXFIPEFEO-UCFFOFKASA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-27-20(26)19(25)16-10-7-13-22(16)18(24)12-11-17(23)21(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,25H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate has a molecular weight of 376.45 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 15660876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).