benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C21H24N2O5 — CID 3241908

IUPACbenzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O5/c1-26-16-10-11-19(27-2)17(13-16)22-20(24)18-9-6-12-23(18)21(25)28-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,24)
InChIKeyLPHVSMAZVKMYGV-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.44
Rot. Bonds6

About benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3241908) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3241908
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namebenzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O5/c1-26-16-10-11-19(27-2)17(13-16)22-20(24)18-9-6-12-23(18)21(25)28-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,24)
InChIKeyLPHVSMAZVKMYGV-UHFFFAOYSA-N
XLogP3.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3241908) is benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LPHVSMAZVKMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-16-10-11-19(27-2)17(13-16)22-20(24)18-9-6-12-23(18)21(25)28-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,24).
What are the key properties of benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2,5-dimethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3241908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).