methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate

C21H26N2O2 — CID 112742902

IUPACmethyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CC(C)N(Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c1-16-8-7-11-19(12-16)22-21(20(24)25-3)13-17(2)23(15-21)14-18-9-5-4-6-10-18/h4-12,17,22H,13-15H2,1-3H3
InChIKeyFJLBRQAUXDWJHF-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.61
Rot. Bonds5

About methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate

methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate (PubChem CID 112742902) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
PubChem CID112742902
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CC(C)N(Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c1-16-8-7-11-19(12-16)22-21(20(24)25-3)13-17(2)23(15-21)14-18-9-5-4-6-10-18/h4-12,17,22H,13-15H2,1-3H3
InChIKeyFJLBRQAUXDWJHF-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate (CID 112742902) is methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate is COC(=O)C1(Nc2cccc(C)c2)CC(C)N(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate?
The InChIKey is FJLBRQAUXDWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-8-7-11-19(12-16)22-21(20(24)25-3)13-17(2)23(15-21)14-18-9-5-4-6-10-18/h4-12,17,22H,13-15H2,1-3H3.
What are the key properties of methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate?
methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 112742902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).