methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate

C21H25NO2 — CID 68912699

IUPACmethyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)20-16-22(14-18-10-6-3-7-11-18)15-19(20)13-12-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3
InChIKeyCQXJYTVSCAWVJP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.54
Rot. Bonds6

About methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate

methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 68912699) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID68912699
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)20-16-22(14-18-10-6-3-7-11-18)15-19(20)13-12-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3
InChIKeyCQXJYTVSCAWVJP-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
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methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
(5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl)-phenylmethanone;(5-benzoyl-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;dimethyl 1-benzyl-4-phenylpiperidine-3,5-dicarboxylate
CID 87726084
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 68912699) is methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)CC1CCc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is CQXJYTVSCAWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-24-21(23)20-16-22(14-18-10-6-3-7-11-18)15-19(20)13-12-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3.
What are the key properties of methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate?
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 68912699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).