(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione

C19H19NO4 — CID 50993313

IUPAC(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione
SMILESCOc1cc(C[C@H]2C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C19H19NO4/c1-23-15-8-14(9-16(11-15)24-2)10-17-18(21)19(22)20(17)12-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyOQPNUTDNFXOYIR-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.23
Rot. Bonds6

About (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione

(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione (PubChem CID 50993313) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione
PubChem CID50993313
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione
SMILESCOc1cc(C[C@H]2C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C19H19NO4/c1-23-15-8-14(9-16(11-15)24-2)10-17-18(21)19(22)20(17)12-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyOQPNUTDNFXOYIR-KRWDZBQOSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione?
The IUPAC name of (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione (CID 50993313) is (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione.
What is the SMILES notation for (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione?
The canonical SMILES for (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione is COc1cc(C[C@H]2C(=O)C(=O)N2Cc2ccccc2)cc(OC)c1.
What is the InChIKey of (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione?
The InChIKey is OQPNUTDNFXOYIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-15-8-14(9-16(11-15)24-2)10-17-18(21)19(22)20(17)12-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione?
(4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione has a molecular weight of 325.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[(3,5-dimethoxyphenyl)methyl]azetidine-2,3-dione is sourced from PubChem (CID 50993313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).