1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C22H25NO4 — CID 51930939

IUPAC1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H25NO4/c1-26-20-12-10-17(15-21(20)27-2)18-9-6-14-23(18)22(25)13-11-19(24)16-7-4-3-5-8-16/h3-5,7-8,10,12,15,18H,6,9,11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyCAXRERODVHOLDS-SFHVURJKSA-N
MW367.45 g/mol
LogP4.03
Rot. Bonds7

About 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 51930939) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID51930939
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H25NO4/c1-26-20-12-10-17(15-21(20)27-2)18-9-6-14-23(18)22(25)13-11-19(24)16-7-4-3-5-8-16/h3-5,7-8,10,12,15,18H,6,9,11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyCAXRERODVHOLDS-SFHVURJKSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 51930939) is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is CAXRERODVHOLDS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-20-12-10-17(15-21(20)27-2)18-9-6-14-23(18)22(25)13-11-19(24)16-7-4-3-5-8-16/h3-5,7-8,10,12,15,18H,6,9,11,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 367.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 51930939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).