1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid

C15H17BrN2O4 — CID 120529242

IUPAC1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN2O4/c1-15(14(21)22)5-6-18(9-15)12(19)8-17-13(20)10-3-2-4-11(16)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,17,20)(H,21,22)
InChIKeyPQIBJPFYFRBHCK-UHFFFAOYSA-N
MW369.22 g/mol
LogP1.50
Rot. Bonds4

About 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529242) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529242
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN2O4/c1-15(14(21)22)5-6-18(9-15)12(19)8-17-13(20)10-3-2-4-11(16)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,17,20)(H,21,22)
InChIKeyPQIBJPFYFRBHCK-UHFFFAOYSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
1-[2-(1H-indole-2-carbonylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257010
3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120529785
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529242) is 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CNC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PQIBJPFYFRBHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-15(14(21)22)5-6-18(9-15)12(19)8-17-13(20)10-3-2-4-11(16)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 369.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).