1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone

C20H30N2O3 — CID 95294095

IUPAC1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)COCc1cccc(OC)c1
InChIInChI=1S/C20H30N2O3/c1-3-21-11-5-9-18(21)19-10-6-12-22(19)20(23)15-25-14-16-7-4-8-17(13-16)24-2/h4,7-8,13,18-19H,3,5-6,9-12,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyYMSQVQJQVSBODY-MOPGFXCFSA-N
MW346.47 g/mol
LogP2.69
Rot. Bonds7

About 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone

1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone (PubChem CID 95294095) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
PubChem CID95294095
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)COCc1cccc(OC)c1
InChIInChI=1S/C20H30N2O3/c1-3-21-11-5-9-18(21)19-10-6-12-22(19)20(23)15-25-14-16-7-4-8-17(13-16)24-2/h4,7-8,13,18-19H,3,5-6,9-12,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyYMSQVQJQVSBODY-MOPGFXCFSA-N
XLogP2.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 154748125
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CID 97064034
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 95292715
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
(2R)-2-[[4-[(3-methoxyphenyl)methoxy]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 69402656
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The IUPAC name of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone (CID 95294095) is 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone is CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)COCc1cccc(OC)c1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The InChIKey is YMSQVQJQVSBODY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-21-11-5-9-18(21)19-10-6-12-22(19)20(23)15-25-14-16-7-4-8-17(13-16)24-2/h4,7-8,13,18-19H,3,5-6,9-12,14-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone has a molecular weight of 346.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone is sourced from PubChem (CID 95294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).