[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

C29H37N3O9S — CID 139485480

About [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (PubChem CID 139485480) has the molecular formula C29H37N3O9S and a molecular weight of 603.69 g/mol. Its IUPAC name is [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.

Molecular Properties

• Compound Name: [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
• PubChem CID: 139485480
• Molecular Formula: C29H37N3O9S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.23
• IUPAC Name: [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
• SMILES: CN1CCOc2cc(C(=O)N3CCC4(CC3)CC(NC(=O)OCC(O)COc3cccc(S(C)(=O)=O)c3)CO4)ccc21
• InChI: InChI=1S/C29H37N3O9S/c1-31-12-13-38-26-14-20(6-7-25(26)31)27(34)32-10-8-29(9-11-32)16-21(17-41-29)30-28(35)40-19-22(33)18-39-23-4-3-5-24(15-23)42(2,36)37/h3-7,14-15,21-22,33H,8-13,16-19H2,1-2H3,(H,30,35)
• InChIKey: UOEYRDLOISKFNS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?

The IUPAC name of [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (CID 139485480) is [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.

What is the SMILES notation for [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?

The canonical SMILES for [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is CN1CCOc2cc(C(=O)N3CCC4(CC3)CC(NC(=O)OCC(O)COc3cccc(S(C)(=O)=O)c3)CO4)ccc21.

What is the InChIKey of [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?

The InChIKey is UOEYRDLOISKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O9S/c1-31-12-13-38-26-14-20(6-7-25(26)31)27(34)32-10-8-29(9-11-32)16-21(17-41-29)30-28(35)40-19-22(33)18-39-23-4-3-5-24(15-23)42(2,36)37/h3-7,14-15,21-22,33H,8-13,16-19H2,1-2H3,(H,30,35).

What are the key properties of [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?

[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate has a molecular weight of 603.69 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is sourced from PubChem (CID 139485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).