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

C16H18N3O3+ — CID 7298287

IUPAC(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)C(=O)N1
InChIInChI=1S/C16H17N3O3/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/p+1/t12-/m0/s1
InChIKeyVHUKMDNJWNRRMF-LBPRGKRZSA-O
MW300.34 g/mol
LogP0.01
Rot. Bonds2

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

(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7298287) has the molecular formula C16H18N3O3+ and a molecular weight of 300.34 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7298287
Molecular FormulaC16H18N3O3+
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)C(=O)N1
InChIInChI=1S/C16H17N3O3/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/p+1/t12-/m0/s1
InChIKeyVHUKMDNJWNRRMF-LBPRGKRZSA-O
XLogP0.01
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7298287) is (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC(c3nc4ccccc4o3)CC2)C(=O)N1.
What is the InChIKey of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is VHUKMDNJWNRRMF-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H17N3O3/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/p+1/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 300.34 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).