2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone

C22H27NO3 — CID 100927470

IUPAC2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cc1cc(Cc2ccccc2)ccc1OC
InChIInChI=1S/C22H27NO3/c1-25-16-20-9-6-12-23(20)22(24)15-19-14-18(10-11-21(19)26-2)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,20H,6,9,12-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyIQJMXKPHZMQNJI-FQEVSTJZSA-N
MW353.46 g/mol
LogP3.47
Rot. Bonds7

About 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone

2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 100927470) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID100927470
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cc1cc(Cc2ccccc2)ccc1OC
InChIInChI=1S/C22H27NO3/c1-25-16-20-9-6-12-23(20)22(24)15-19-14-18(10-11-21(19)26-2)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,20H,6,9,12-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyIQJMXKPHZMQNJI-FQEVSTJZSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(5-chloro-2-methoxyphenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61372432
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
CID 96533586
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 119630916
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone
CID 170159398
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone (CID 100927470) is 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone is COC[C@@H]1CCCN1C(=O)Cc1cc(Cc2ccccc2)ccc1OC.
What is the InChIKey of 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is IQJMXKPHZMQNJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-16-20-9-6-12-23(20)22(24)15-19-14-18(10-11-21(19)26-2)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,20H,6,9,12-13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 353.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100927470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).