benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

C21H25NO4 — CID 13154144

IUPACbenzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CN2CCCC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO4/c1-24-19-11-10-17(13-20(19)25-2)14-22-12-6-9-18(22)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
InChIKeyUJVIKZCMUYQTQS-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.41
Rot. Bonds7

About benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 13154144) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID13154144
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CN2CCCC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO4/c1-24-19-11-10-17(13-20(19)25-2)14-22-12-6-9-18(22)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
InChIKeyUJVIKZCMUYQTQS-UHFFFAOYSA-N
XLogP3.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 13154144) is benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is COc1ccc(CN2CCCC2C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is UJVIKZCMUYQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-19-11-10-17(13-20(19)25-2)14-22-12-6-9-18(22)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3.
What are the key properties of benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 13154144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).