ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate

C20H25ClN2O5 — CID 15660944

IUPACethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5/c1-3-28-20(27)19(26)16-5-4-12-23(16)18(25)11-10-17(24)22(2)13-14-6-8-15(21)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyNIZYPJVGRZZFIZ-INIZCTEOSA-N
MW408.88 g/mol
LogP2.20
Rot. Bonds8

About ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate

ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 15660944) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
PubChem CID15660944
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Nameethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5/c1-3-28-20(27)19(26)16-5-4-12-23(16)18(25)11-10-17(24)22(2)13-14-6-8-15(21)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyNIZYPJVGRZZFIZ-INIZCTEOSA-N
XLogP2.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660983
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
CID 15660947
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
ethyl 2-[1-[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 54160082
ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54117354
1-N-(4-chloro-2,6-dimethylphenyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71131532
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 143615289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate (CID 15660944) is ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The InChIKey is NIZYPJVGRZZFIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-3-28-20(27)19(26)16-5-4-12-23(16)18(25)11-10-17(24)22(2)13-14-6-8-15(21)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 408.88 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 15660944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).