1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H13BrF2N2O3 — CID 122091025

IUPAC1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)cc(F)c2Br)C1
InChIInChI=1S/C13H13BrF2N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-9-5-7(15)4-8(16)10(9)14/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyHGPIMOFUIVHANV-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.06
Rot. Bonds2

About 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122091025) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122091025
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)cc(F)c2Br)C1
InChIInChI=1S/C13H13BrF2N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-9-5-7(15)4-8(16)10(9)14/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyHGPIMOFUIVHANV-UHFFFAOYSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122091025) is 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cc(F)cc(F)c2Br)C1.
What is the InChIKey of 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HGPIMOFUIVHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-9-5-7(15)4-8(16)10(9)14/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 363.16 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).