1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C19H25ClN2O4 — CID 120529226

IUPAC1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C19H25ClN2O4/c1-18(2,3)10-15(23)21-12-5-6-14(20)13(9-12)16(24)22-8-7-19(4,11-22)17(25)26/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyLLJKIVDXBSYUSK-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529226) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529226
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C19H25ClN2O4/c1-18(2,3)10-15(23)21-12-5-6-14(20)13(9-12)16(24)22-8-7-19(4,11-22)17(25)26/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyLLJKIVDXBSYUSK-UHFFFAOYSA-N
XLogP3.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529226) is 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LLJKIVDXBSYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-18(2,3)10-15(23)21-12-5-6-14(20)13(9-12)16(24)22-8-7-19(4,11-22)17(25)26/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 380.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).