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

C28H48N4O5 — CID 175333388

IUPAC2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)[C@H](OOC2CCCCC2)C1
InChIInChI=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
InChIKeyDIPIGIDBLVVDPV-OOAAYMRMSA-N
MW520.72 g/mol
LogP5.57
Rot. Bonds10

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 Name2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID175333388
Molecular FormulaC28H48N4O5
Molecular Weight520.72 g/mol
Exact Mass520.36
IUPAC Name2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)[C@H](OOC2CCCCC2)C1
InChIInChI=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
InChIKeyDIPIGIDBLVVDPV-OOAAYMRMSA-N
XLogP5.57
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).