2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C28H48N4O5 — CID 175333388

About 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 175333388) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• PubChem CID: 175333388
• Molecular Formula: C28H48N4O5
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.36
• IUPAC Name: 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• SMILES: CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)[C@H](OOC2CCCCC2)C1
• InChI: InChI=1S/C28H48N4O5/c1-28(2)14-13-21(18-24(28)37-36-23-10-6-5-7-11-23)26-22(19-30(3)15-16-31(4)27(33)34)20-32(29-26)25-12-8-9-17-35-25/h20-21,23-25H,5-19H2,1-4H3,(H,33,34)/t21?,24-,25?/m1/s1
• InChIKey: DIPIGIDBLVVDPV-OOAAYMRMSA-N
• XLogP: 5.57
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 175333388) is 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)[C@H](OOC2CCCCC2)C1.

What is the InChIKey of 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The InChIKey is DIPIGIDBLVVDPV-OOAAYMRMSA-N. The full InChI is InChI=1S/C28H48N4O5/c1-28(2)14-13-21(18-24(28)37-36-23-10-6-5-7-11-23)26-22(19-30(3)15-16-31(4)27(33)34)20-32(29-26)25-12-8-9-17-35-25/h20-21,23-25H,5-19H2,1-4H3,(H,33,34)/t21?,24-,25?/m1/s1.

What are the key properties of 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 520.72 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 175333388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).