ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate

C21H20Cl2N2O4 — CID 55607238

IUPACethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H20Cl2N2O4/c1-2-29-21(28)13-5-3-6-15(11-13)24-19(26)18-7-4-10-25(18)20(27)16-12-14(22)8-9-17(16)23/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3,(H,24,26)
InChIKeyUSELMVZQLFPGLI-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.41
Rot. Bonds5

About ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate

ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 55607238) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID55607238
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Nameethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H20Cl2N2O4/c1-2-29-21(28)13-5-3-6-15(11-13)24-19(26)18-7-4-10-25(18)20(27)16-12-14(22)8-9-17(16)23/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3,(H,24,26)
InChIKeyUSELMVZQLFPGLI-UHFFFAOYSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
1-(2,5-dichlorobenzoyl)-N-[3-(2-methoxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 55878723
ethyl 3-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
CID 60551969
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
(2S)-1-(4-chlorobenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 92664894
N-(3,5-dichlorophenyl)-1-[3-(propanoylamino)benzoyl]pyrrolidine-2-carboxamide
CID 55873911
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
1-(2,5-dichlorobenzoyl)-N-[2-(methoxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 55780335
(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide
CID 51938397
(2R)-1-(2,5-dichlorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 51937320
1-[3-[(3-chlorobenzoyl)amino]benzoyl]-N-ethylpyrrolidine-2-carboxamide
CID 50816123
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate (CID 55607238) is ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is USELMVZQLFPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-2-29-21(28)13-5-3-6-15(11-13)24-19(26)18-7-4-10-25(18)20(27)16-12-14(22)8-9-17(16)23/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate?
ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 435.31 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 55607238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).