(3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one

C24H36BrNO4Si — CID 138374083

About (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one

(3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one (PubChem CID 138374083) has the molecular formula C24H36BrNO4Si and a molecular weight of 510.55 g/mol. Its IUPAC name is (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one.

Molecular Properties

• Compound Name: (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
• PubChem CID: 138374083
• Molecular Formula: C24H36BrNO4Si
• Molecular Weight: 510.55 g/mol
• Exact Mass: 509.16
• IUPAC Name: (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
• SMILES: COc1ccc(COCC#CC(C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2Br)cc1
• InChI: InChI=1S/C24H36BrNO4Si/c1-17(10-9-15-29-16-19-11-13-20(28-6)14-12-19)22-21(23(27)26(22)25)18(2)30-31(7,8)24(3,4)5/h11-14,17-18,21-22H,15-16H2,1-8H3/t17?,18-,21-,22-/m1/s1
• InChIKey: SQTNFBJZGNVPKT-WKDJJAKYSA-N
• XLogP: 5.40
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?

The IUPAC name of (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one (CID 138374083) is (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one.

What is the SMILES notation for (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?

The canonical SMILES for (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one is COc1ccc(COCC#CC(C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2Br)cc1.

What is the InChIKey of (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?

The InChIKey is SQTNFBJZGNVPKT-WKDJJAKYSA-N. The full InChI is InChI=1S/C24H36BrNO4Si/c1-17(10-9-15-29-16-19-11-13-20(28-6)14-12-19)22-21(23(27)26(22)25)18(2)30-31(7,8)24(3,4)5/h11-14,17-18,21-22H,15-16H2,1-8H3/t17?,18-,21-,22-/m1/s1.

What are the key properties of (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?

(3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one has a molecular weight of 510.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one is sourced from PubChem (CID 138374083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).