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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Related Compounds

2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
CID 57126391
ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
CID 15021070
N-benzyl-3-(2-ethylpiperidin-1-yl)-N-phenylpropanamide
CID 109032779
N-benzyl-3-(4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 109014601
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide
CID 67693372
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
N-benzyl-3-(cyclopentylamino)-N-phenylpropanamide
CID 109013738
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600

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).