tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C26H34N2O6S — CID 59371337

About tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 59371337) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 59371337
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.21
• IUPAC Name: tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OCCC2C[C@H]2c2cncc(OC[C@@H]3CCN3C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C26H34N2O6S/c1-18-5-7-23(8-6-18)35(30,31)33-12-10-19-14-24(19)20-13-22(16-27-15-20)32-17-21-9-11-28(21)25(29)34-26(2,3)4/h5-8,13,15-16,19,21,24H,9-12,14,17H2,1-4H3/t19?,21-,24+/m0/s1
• InChIKey: LEZMTQDIBYFLEH-QYNLNAJJSA-N
• XLogP: 4.68
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 59371337) is tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCC2C[C@H]2c2cncc(OC[C@@H]3CCN3C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is LEZMTQDIBYFLEH-QYNLNAJJSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-18-5-7-23(8-6-18)35(30,31)33-12-10-19-14-24(19)20-13-22(16-27-15-20)32-17-21-9-11-28(21)25(29)34-26(2,3)4/h5-8,13,15-16,19,21,24H,9-12,14,17H2,1-4H3/t19?,21-,24+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59371337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).