1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H17BrN2O3 — CID 63030508

IUPAC1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-5-11(15)6-9(2)12(8)16-14(20)17-4-3-10(7-17)13(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKSGKHERUWIVESP-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.00
Rot. Bonds2

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

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030508) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63030508
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-5-11(15)6-9(2)12(8)16-14(20)17-4-3-10(7-17)13(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKSGKHERUWIVESP-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
1-[(4-bromo-2-methoxy-6-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122077474
1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087002
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47223501
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
N-(4-bromo-2,6-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110892772
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63030508) is 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(Br)cc(C)c1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KSGKHERUWIVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-5-11(15)6-9(2)12(8)16-14(20)17-4-3-10(7-17)13(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.00, 2 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-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).