methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

C21H25NO4 — CID 54529313

IUPACmethyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H25NO4/c1-24-16-9-10-17(20(11-16)25-2)18-13-22(14-19(18)21(23)26-3)12-15-7-5-4-6-8-15/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyYVJHMWVTOKXDCW-MOPGFXCFSA-N
MW355.43 g/mol
LogP3.09
Rot. Bonds6

About methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 54529313) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID54529313
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H25NO4/c1-24-16-9-10-17(20(11-16)25-2)18-13-22(14-19(18)21(23)26-3)12-15-7-5-4-6-8-15/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyYVJHMWVTOKXDCW-MOPGFXCFSA-N
XLogP3.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
[1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694463
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 54025258

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (CID 54529313) is methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is YVJHMWVTOKXDCW-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-16-9-10-17(20(11-16)25-2)18-13-22(14-19(18)21(23)26-3)12-15-7-5-4-6-8-15/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 54529313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).