acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C22H25BrN2O5 — CID 91165893

IUPACacetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O.Cc1ccc(Br)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21BrN2O3.C2H4O2/c1-14-9-10-16(21)12-17(14)22-19(24)18-8-5-11-23(18)20(25)26-13-15-6-3-2-4-7-15;1-2(3)4/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,24);1H3,(H,3,4)
InChIKeyJVFXHMQBRMRDOF-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.59
Rot. Bonds4

About acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91165893) has the molecular formula C22H25BrN2O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91165893
Molecular FormulaC22H25BrN2O5
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Nameacetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O.Cc1ccc(Br)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21BrN2O3.C2H4O2/c1-14-9-10-16(21)12-17(14)22-19(24)18-8-5-11-23(18)20(25)26-13-15-6-3-2-4-7-15;1-2(3)4/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,24);1H3,(H,3,4)
InChIKeyJVFXHMQBRMRDOF-UHFFFAOYSA-N
XLogP4.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69023880
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 91165893) is acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(=O)O.Cc1ccc(Br)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JVFXHMQBRMRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3.C2H4O2/c1-14-9-10-16(21)12-17(14)22-19(24)18-8-5-11-23(18)20(25)26-13-15-6-3-2-4-7-15;1-2(3)4/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,24);1H3,(H,3,4).
What are the key properties of acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 477.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91165893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).