(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C23H19NO4 — CID 11291750

IUPAC(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H]([C@H]3C(=O)N(c4ccccc4)[C@@H]3c3ccccc3)[C@@H]12
InChIInChI=1S/C23H19NO4/c25-21-19(16-12-7-13-17-18(16)23(27)28-22(17)26)20(14-8-3-1-4-9-14)24(21)15-10-5-2-6-11-15/h1-12,16-20H,13H2/t16-,17+,18-,19-,20-/m1/s1
InChIKeyWALXIPUAMKQNIH-USYVTKNRSA-N
MW373.41 g/mol
LogP3.28
Rot. Bonds3

About (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 11291750) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID11291750
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H]([C@H]3C(=O)N(c4ccccc4)[C@@H]3c3ccccc3)[C@@H]12
InChIInChI=1S/C23H19NO4/c25-21-19(16-12-7-13-17-18(16)23(27)28-22(17)26)20(14-8-3-1-4-9-14)24(21)15-10-5-2-6-11-15/h1-12,16-20H,13H2/t16-,17+,18-,19-,20-/m1/s1
InChIKeyWALXIPUAMKQNIH-USYVTKNRSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 11291750) is (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@H]2CC=C[C@@H]([C@H]3C(=O)N(c4ccccc4)[C@@H]3c3ccccc3)[C@@H]12.
What is the InChIKey of (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is WALXIPUAMKQNIH-USYVTKNRSA-N. The full InChI is InChI=1S/C23H19NO4/c25-21-19(16-12-7-13-17-18(16)23(27)28-22(17)26)20(14-8-3-1-4-9-14)24(21)15-10-5-2-6-11-15/h1-12,16-20H,13H2/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 11291750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).