1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H18BrFN2O3 — CID 122010767

IUPAC1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCC(C(=O)O)C1)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2O3/c1-2-13(10-5-11(16)7-12(17)6-10)18-15(22)19-4-3-9(8-19)14(20)21/h5-7,9,13H,2-4,8H2,1H3,(H,18,22)(H,20,21)
InChIKeyZTOUTOCSNHMSCS-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.16
Rot. Bonds4

About 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122010767) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122010767
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCC(C(=O)O)C1)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2O3/c1-2-13(10-5-11(16)7-12(17)6-10)18-15(22)19-4-3-9(8-19)14(20)21/h5-7,9,13H,2-4,8H2,1H3,(H,18,22)(H,20,21)
InChIKeyZTOUTOCSNHMSCS-UHFFFAOYSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010969
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011027
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122890
1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122017056
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122010767) is 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC(NC(=O)N1CCC(C(=O)O)C1)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZTOUTOCSNHMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-2-13(10-5-11(16)7-12(17)6-10)18-15(22)19-4-3-9(8-19)14(20)21/h5-7,9,13H,2-4,8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 373.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).