benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H22N2O4 — CID 4087511

IUPACbenzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(O)c1
InChIInChI=1S/C20H22N2O4/c1-14-9-10-16(18(23)12-14)21-19(24)17-8-5-11-22(17)20(25)26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,23H,5,8,11,13H2,1H3,(H,21,24)
InChIKeyYUEHZFOYSXPGLS-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.44
Rot. Bonds4

About benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 4087511) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID4087511
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(O)c1
InChIInChI=1S/C20H22N2O4/c1-14-9-10-16(18(23)12-14)21-19(24)17-8-5-11-22(17)20(25)26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,23H,5,8,11,13H2,1H3,(H,21,24)
InChIKeyYUEHZFOYSXPGLS-UHFFFAOYSA-N
XLogP3.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
1-(2,2-dimethylpropanoyl)-N-(2-hydroxy-4-methylphenyl)pyrrolidine-2-carboxamide
CID 47050528
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 4087511) is benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(O)c1.
What is the InChIKey of benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YUEHZFOYSXPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-9-10-16(18(23)12-14)21-19(24)17-8-5-11-22(17)20(25)26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,23H,5,8,11,13H2,1H3,(H,21,24).
What are the key properties of benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4087511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).