(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

C23H23N3O4 — CID 51531780

IUPAC(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)c1
InChIInChI=1S/C23H23N3O4/c1-29-17-6-4-5-16(13-17)26-21(27)14-19(23(26)28)25-11-9-15(10-12-25)22-24-18-7-2-3-8-20(18)30-22/h2-8,13,15,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyQQEVROAXUJWYGO-IBGZPJMESA-N
MW405.45 g/mol
LogP3.35
Rot. Bonds4

About (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51531780) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51531780
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)c1
InChIInChI=1S/C23H23N3O4/c1-29-17-6-4-5-16(13-17)26-21(27)14-19(23(26)28)25-11-9-15(10-12-25)22-24-18-7-2-3-8-20(18)30-22/h2-8,13,15,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyQQEVROAXUJWYGO-IBGZPJMESA-N
XLogP3.35
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2952741
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
1-(3-methoxyphenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773622
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51859533
3-[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 5300778
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 16584196
(3R)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261241
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 51531780) is (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)c1.
What is the InChIKey of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QQEVROAXUJWYGO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-17-6-4-5-16(13-17)26-21(27)14-19(23(26)28)25-11-9-15(10-12-25)22-24-18-7-2-3-8-20(18)30-22/h2-8,13,15,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 405.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51531780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).