benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C21H24N2O3 — CID 4234707

IUPACbenzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-15-10-11-18(16(2)13-15)22-20(24)19-9-6-12-23(19)21(25)26-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,22,24)
InChIKeyMUYBATUIZLNVLA-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.04
Rot. Bonds4

About benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 4234707) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID4234707
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-15-10-11-18(16(2)13-15)22-20(24)19-9-6-12-23(19)21(25)26-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,22,24)
InChIKeyMUYBATUIZLNVLA-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 4234707) is benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MUYBATUIZLNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-10-11-18(16(2)13-15)22-20(24)19-9-6-12-23(19)21(25)26-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,22,24).
What are the key properties of benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4234707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).