4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

C20H30N2O2 — CID 95342525

IUPAC4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C)cc1
InChIInChI=1S/C20H30N2O2/c1-21-14-4-7-18(21)19-8-5-15-22(19)20(23)9-3-6-16-10-12-17(24-2)13-11-16/h10-13,18-19H,3-9,14-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyUOFZJJASYGFMBY-OALUTQOASA-N
MW330.47 g/mol
LogP3.10
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95342525) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID95342525
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C)cc1
InChIInChI=1S/C20H30N2O2/c1-21-14-4-7-18(21)19-8-5-15-22(19)20(23)9-3-6-16-10-12-17(24-2)13-11-16/h10-13,18-19H,3-9,14-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyUOFZJJASYGFMBY-OALUTQOASA-N
XLogP3.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95300977
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 97252776
3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 86968725
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 95342525) is 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is COc1ccc(CCCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is UOFZJJASYGFMBY-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O2/c1-21-14-4-7-18(21)19-8-5-15-22(19)20(23)9-3-6-16-10-12-17(24-2)13-11-16/h10-13,18-19H,3-9,14-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).