1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

C14H17BrN2O3 — CID 107627474

IUPAC1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-10(15)5-3-6-11(9)16-13(20)17-8-4-7-14(17,2)12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRHQYXTUIGFJZKI-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.23
Rot. Bonds2

About 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 107627474) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID107627474
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-10(15)5-3-6-11(9)16-13(20)17-8-4-7-14(17,2)12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRHQYXTUIGFJZKI-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
1-[(2,5-dimethylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597866
1-[(2-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597878
1-[(4-bromo-3-chlorophenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 107614592
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
1-[(3-bromo-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107627199
2-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104597815
3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219117
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 107627474) is 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is Cc1c(Br)cccc1NC(=O)N1CCCC1(C)C(=O)O.
What is the InChIKey of 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RHQYXTUIGFJZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-10(15)5-3-6-11(9)16-13(20)17-8-4-7-14(17,2)12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).