N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide

C13H16BrN3O2 — CID 115302357

IUPACN-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide
SMILESN[C@H]1CCN(CC(=O)NC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H16BrN3O2/c14-11-4-2-1-3-10(11)13(19)16-12(18)8-17-6-5-9(15)7-17/h1-4,9H,5-8,15H2,(H,16,18,19)/t9-/m0/s1
InChIKeyOMNIKMJFWQGDRP-VIFPVBQESA-N
MW326.19 g/mol
LogP0.74
Rot. Bonds3

About N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide

N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide (PubChem CID 115302357) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide
PubChem CID115302357
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide
SMILESN[C@H]1CCN(CC(=O)NC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H16BrN3O2/c14-11-4-2-1-3-10(11)13(19)16-12(18)8-17-6-5-9(15)7-17/h1-4,9H,5-8,15H2,(H,16,18,19)/t9-/m0/s1
InChIKeyOMNIKMJFWQGDRP-VIFPVBQESA-N
XLogP0.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
CID 62062889
N-[2-[(3R)-3-aminopiperidin-1-yl]acetyl]-2-chlorobenzamide
CID 102985024
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
CID 115312729
N-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]-2-chlorobenzamide
CID 79874609
N-[2-(3-aminoazetidin-1-yl)acetyl]benzamide
CID 65249716
2-(3-aminopyrrolidin-1-yl)-1-(2-fluorophenyl)ethanone
CID 62069531
2-(3-aminopyrrolidin-1-yl)-N-(2-fluorophenyl)acetamide;hydrochloride
CID 119917633
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide;hydrochloride
CID 119905386
N-[2-[(3R)-3-aminopiperidin-1-yl]acetyl]-4-chlorobenzamide
CID 102985314
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
CID 119904986
2-[(3S)-3-aminopyrrolidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 81492043
2-[(3R)-3-aminopyrrolidin-1-yl]-N-methylacetamide
CID 94340497

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The IUPAC name of N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide (CID 115302357) is N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The canonical SMILES for N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide is N[C@H]1CCN(CC(=O)NC(=O)c2ccccc2Br)C1.
What is the InChIKey of N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The InChIKey is OMNIKMJFWQGDRP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-11-4-2-1-3-10(11)13(19)16-12(18)8-17-6-5-9(15)7-17/h1-4,9H,5-8,15H2,(H,16,18,19)/t9-/m0/s1.
What are the key properties of N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide?
N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide has a molecular weight of 326.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide is sourced from PubChem (CID 115302357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).