phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H21BrN2O3 — CID 126003503

IUPACphenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)[C@@H]2CCCN2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C20H21BrN2O3/c1-13-11-16(21)17(12-14(13)2)22-19(24)18-9-6-10-23(18)20(25)26-15-7-4-3-5-8-15/h3-5,7-8,11-12,18H,6,9-10H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyBGSJKPHSXVMNDP-SFHVURJKSA-N
MW417.30 g/mol
LogP4.67
Rot. Bonds3

About phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126003503) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126003503
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Namephenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)[C@@H]2CCCN2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C20H21BrN2O3/c1-13-11-16(21)17(12-14(13)2)22-19(24)18-9-6-10-23(18)20(25)26-15-7-4-3-5-8-15/h3-5,7-8,11-12,18H,6,9-10H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyBGSJKPHSXVMNDP-SFHVURJKSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate 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

phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862
phenyl (2S)-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 6543354
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
phenyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 655757
phenyl (2S)-2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 774408
phenyl 2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127519
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
phenyl 2-(cyclohexylcarbamoyl)pyrrolidine-1-carboxylate
CID 3112487
phenyl (2S)-2-[[(2S)-butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 41374824
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 126003503) is phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Br)c(NC(=O)[C@@H]2CCCN2C(=O)Oc2ccccc2)cc1C.
What is the InChIKey of phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BGSJKPHSXVMNDP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13-11-16(21)17(12-14(13)2)22-19(24)18-9-6-10-23(18)20(25)26-15-7-4-3-5-8-15/h3-5,7-8,11-12,18H,6,9-10H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126003503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).