benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate

C23H27IN2O4 — CID 121406852

About benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 121406852) has the molecular formula C23H27IN2O4 and a molecular weight of 522.38 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 121406852
• Molecular Formula: C23H27IN2O4
• Molecular Weight: 522.38 g/mol
• Exact Mass: 522.10
• IUPAC Name: benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(I)C1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C23H27IN2O4/c1-23(2,24)18-13-26(14-18)21(28)20(12-16-8-10-19(27)11-9-16)25-22(29)30-15-17-6-4-3-5-7-17/h3-11,18,20,27H,12-15H2,1-2H3,(H,25,29)/t20-/m0/s1
• InChIKey: FRENLDFHSSMUMH-FQEVSTJZSA-N
• XLogP: 3.90
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 121406852) is benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(I)C1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FRENLDFHSSMUMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27IN2O4/c1-23(2,24)18-13-26(14-18)21(28)20(12-16-8-10-19(27)11-9-16)25-22(29)30-15-17-6-4-3-5-7-17/h3-11,18,20,27H,12-15H2,1-2H3,(H,25,29)/t20-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 522.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121406852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).