1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C15H19BrN2O3 — CID 63149203

IUPAC1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2ccccc2Br)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-15(13(19)20)7-8-18(10-15)14(21)17-9-11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyFVFZSZHJOSYIQC-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.85
Rot. Bonds4

About 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63149203) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63149203
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2ccccc2Br)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-15(13(19)20)7-8-18(10-15)14(21)17-9-11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyFVFZSZHJOSYIQC-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63146020
1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147580
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107629009
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
N-[(2-bromophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 63141717

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63149203) is 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCc2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is FVFZSZHJOSYIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-2-15(13(19)20)7-8-18(10-15)14(21)17-9-11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).