1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione

C20H26N2O4 — CID 110305871

IUPAC1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-15-4-6-16(7-5-15)18(23)8-9-19(24)22-10-2-3-17(22)20(25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-14H2,1H3/t17-/m0/s1
InChIKeySMXKQGLESWVGIW-KRWDZBQOSA-N
MW358.44 g/mol
LogP1.81
Rot. Bonds5

About 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110305871) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110305871
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-15-4-6-16(7-5-15)18(23)8-9-19(24)22-10-2-3-17(22)20(25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-14H2,1H3/t17-/m0/s1
InChIKeySMXKQGLESWVGIW-KRWDZBQOSA-N
XLogP1.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione (CID 110305871) is 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is SMXKQGLESWVGIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15-4-6-16(7-5-15)18(23)8-9-19(24)22-10-2-3-17(22)20(25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 358.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110305871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).