2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide

C13H17BrN2O2 — CID 113357096

IUPAC2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H17BrN2O2/c1-8-4-3-5-9(12(8)14)13(17)16-10-6-15-7-11(10)18-2/h3-5,10-11,15H,6-7H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQILSKSKIFQNCCN-DTIOYNMSSA-N
MW313.19 g/mol
LogP1.47
Rot. Bonds3

About 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide

2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 113357096) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
PubChem CID113357096
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H17BrN2O2/c1-8-4-3-5-9(12(8)14)13(17)16-10-6-15-7-11(10)18-2/h3-5,10-11,15H,6-7H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQILSKSKIFQNCCN-DTIOYNMSSA-N
XLogP1.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxypyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 74883319
2-ethoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594205
2,6-dichloro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594211
2-[(2-bromo-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106703293
N-[(4S)-4-methoxypyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 43594107
2-bromo-3-methyl-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 107982436
2-methoxy-N-[(3R,4S)-3-methoxypiperidin-4-yl]benzamide
CID 58025543
2-bromo-N-cyclopent-3-en-1-yl-3-methylbenzamide
CID 103855346
2-bromo-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 107983181
2-bromo-3-methyl-N-(2-methylsulfanylcyclopentyl)benzamide
CID 103855203
4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
CID 113304909
6-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]naphthalene-2-carboxamide
CID 115354184

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide (CID 113357096) is 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide is CO[C@H]1CNCC1NC(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The InChIKey is QILSKSKIFQNCCN-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-4-3-5-9(12(8)14)13(17)16-10-6-15-7-11(10)18-2/h3-5,10-11,15H,6-7H2,1-2H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 313.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 113357096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).