ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate

C25H30N2O5 — CID 15660918

IUPACethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-2-32-25(31)24(30)21-14-9-17-26(21)22(28)15-16-23(29)27(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21,24,30H,2,9,14-18H2,1H3/t21-,24?/m0/s1
InChIKeyJLJKDBJQCCMKNS-XEGCMXMBSA-N
MW438.52 g/mol
LogP2.91
Rot. Bonds9

About ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate

ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate (PubChem CID 15660918) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
PubChem CID15660918
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-2-32-25(31)24(30)21-14-9-17-26(21)22(28)15-16-23(29)27(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21,24,30H,2,9,14-18H2,1H3/t21-,24?/m0/s1
InChIKeyJLJKDBJQCCMKNS-XEGCMXMBSA-N
XLogP2.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.91
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-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate (CID 15660918) is ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate is CCOC(=O)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
The InChIKey is JLJKDBJQCCMKNS-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-2-32-25(31)24(30)21-14-9-17-26(21)22(28)15-16-23(29)27(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21,24,30H,2,9,14-18H2,1H3/t21-,24?/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate?
ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate has a molecular weight of 438.52 g/mol, XLogP of 2.91, 9 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-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 15660918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).