1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H13BrF2N2O3 — CID 122011027

IUPAC1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C13H13BrF2N2O3/c14-8-3-10(15)9(11(16)4-8)5-17-13(21)18-2-1-7(6-18)12(19)20/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeyGHZKVHUGUDOKEE-UHFFFAOYSA-N
MW363.16 g/mol
LogP2.34
Rot. Bonds3

About 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011027) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011027
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C13H13BrF2N2O3/c14-8-3-10(15)9(11(16)4-8)5-17-13(21)18-2-1-7(6-18)12(19)20/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeyGHZKVHUGUDOKEE-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010767
1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010969
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122011027) is 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCc2c(F)cc(Br)cc2F)C1.
What is the InChIKey of 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GHZKVHUGUDOKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c14-8-3-10(15)9(11(16)4-8)5-17-13(21)18-2-1-7(6-18)12(19)20/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).