3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide

C13H15BrN2O4 — CID 106671871

IUPAC3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CC(O)C(O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(4-9)13(20)15-5-12(19)16-6-10(17)11(18)7-16/h1-4,10-11,17-18H,5-7H2,(H,15,20)
InChIKeyBVHKKEKCIDISGE-UHFFFAOYSA-N
MW343.18 g/mol
LogP-0.26
Rot. Bonds3

About 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide

3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide (PubChem CID 106671871) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
PubChem CID106671871
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CC(O)C(O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(4-9)13(20)15-5-12(19)16-6-10(17)11(18)7-16/h1-4,10-11,17-18H,5-7H2,(H,15,20)
InChIKeyBVHKKEKCIDISGE-UHFFFAOYSA-N
XLogP-0.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
3-bromo-N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]benzamide
CID 81198209
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide
CID 120996845
1-[2-[(3-bromobenzoyl)amino]acetyl]-N-butyl-N-methylpiperidine-4-carboxamide
CID 55860378
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529242
1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083898
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
3-bromo-N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 120572721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide (CID 106671871) is 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide is O=C(NCC(=O)N1CC(O)C(O)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide?
The InChIKey is BVHKKEKCIDISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(4-9)13(20)15-5-12(19)16-6-10(17)11(18)7-16/h1-4,10-11,17-18H,5-7H2,(H,15,20).
What are the key properties of 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide?
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide has a molecular weight of 343.18 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 106671871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).