methyl 4,4-dibenzylpyrrolidine-3-carboxylate

C20H23NO2 — CID 141155353

IUPACmethyl 4,4-dibenzylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-23-19(22)18-14-21-15-20(18,12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3
InChIKeyGXYFGXNEIFAIAE-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.85
Rot. Bonds5

About methyl 4,4-dibenzylpyrrolidine-3-carboxylate

methyl 4,4-dibenzylpyrrolidine-3-carboxylate (PubChem CID 141155353) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4,4-dibenzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dibenzylpyrrolidine-3-carboxylate
PubChem CID141155353
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl 4,4-dibenzylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-23-19(22)18-14-21-15-20(18,12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3
InChIKeyGXYFGXNEIFAIAE-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Normeperidine
CID 32414
Methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 658845
Methyl 3-phenyl-3-piperidin-2-ylpropanoate
CID 44354511
ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate
CID 6602946
methyl (2R)-2-phenyl-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796218
Methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 51354592
methyl (2R)-2-phenyl-2-[(2R)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796197
methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679925
methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680153
Ethyl 4-benzylpiperidine-4-carboxylate
CID 53297794
Benzeneacetic acid, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, ethyl ester, hydrochloride
CID 44845
Cyclopropanecarboxylic acid, 1-phenyl-2-(1-pyrrolidinylmethyl)-, ethyl ester, hydrochloride, cis-
CID 55335

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dibenzylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4,4-dibenzylpyrrolidine-3-carboxylate (CID 141155353) is methyl 4,4-dibenzylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4,4-dibenzylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4,4-dibenzylpyrrolidine-3-carboxylate is COC(=O)C1CNCC1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 4,4-dibenzylpyrrolidine-3-carboxylate?
The InChIKey is GXYFGXNEIFAIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-23-19(22)18-14-21-15-20(18,12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3.
What are the key properties of methyl 4,4-dibenzylpyrrolidine-3-carboxylate?
methyl 4,4-dibenzylpyrrolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dibenzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 141155353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).