3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid

C16H18Cl2N2O4 — CID 119221005

IUPAC3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N2O4/c1-9(5-14(21)22)19-15(23)13-3-2-4-20(13)16(24)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5H2,1H3,(H,19,23)(H,21,22)
InChIKeyXLTSURRGZQLVCL-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.58
Rot. Bonds5

About 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid

3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 119221005) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID119221005
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N2O4/c1-9(5-14(21)22)19-15(23)13-3-2-4-20(13)16(24)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5H2,1H3,(H,19,23)(H,21,22)
InChIKeyXLTSURRGZQLVCL-UHFFFAOYSA-N
XLogP2.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorobenzoyl)-N-(4-hydroxybutan-2-yl)pyrrolidine-2-carboxamide
CID 71847723
(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
CID 98773325
1-(3,5-dichlorobenzoyl)-N-(1-morpholin-4-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 55723327
(2S)-1-(3,5-dichlorobenzoyl)-N-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 95288558
N-(2-amino-1-cyclopropylethyl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 119612884
(2R)-1-(3,5-dichlorobenzoyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95278526
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
1-(3,5-dichlorobenzoyl)-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 119429601
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 95283981
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid (CID 119221005) is 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is XLTSURRGZQLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-9(5-14(21)22)19-15(23)13-3-2-4-20(13)16(24)10-6-11(17)8-12(18)7-10/h6-9,13H,2-5H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 373.24 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).