(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide

C13H17BrN2O — CID 98538433

IUPAC(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)[C@@H]1CNC[C@H]1C
InChIInChI=1S/C13H17BrN2O/c1-8-3-4-10(14)5-12(8)16-13(17)11-7-15-6-9(11)2/h3-5,9,11,15H,6-7H2,1-2H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyMFOLIAUHEWUYAF-MWLCHTKSSA-N
MW297.20 g/mol
LogP2.55
Rot. Bonds2

About (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 98538433) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID98538433
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)[C@@H]1CNC[C@H]1C
InChIInChI=1S/C13H17BrN2O/c1-8-3-4-10(14)5-12(8)16-13(17)11-7-15-6-9(11)2/h3-5,9,11,15H,6-7H2,1-2H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyMFOLIAUHEWUYAF-MWLCHTKSSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide (CID 98538433) is (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide is Cc1ccc(Br)cc1NC(=O)[C@@H]1CNC[C@H]1C.
What is the InChIKey of (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is MFOLIAUHEWUYAF-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-3-4-10(14)5-12(8)16-13(17)11-7-15-6-9(11)2/h3-5,9,11,15H,6-7H2,1-2H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 297.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 98538433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).