1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C14H17BrN2O3 — CID 119904097

IUPAC1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1ccccc1Br)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-9(17-7-6-10(8-17)14(19)20)13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyKGUHYWVVYGFONJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.18
Rot. Bonds4

About 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119904097) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119904097
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1ccccc1Br)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-9(17-7-6-10(8-17)14(19)20)13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyKGUHYWVVYGFONJ-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904873
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904085
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904238
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-bromophenyl)propanamide;hydrochloride
CID 120776287
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904868
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
N-(2-bromophenyl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propanamide
CID 86959364
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95272026

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119904097) is 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CC(C(=O)Nc1ccccc1Br)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is KGUHYWVVYGFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(17-7-6-10(8-17)14(19)20)13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).