2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid

C21H36N4O3 — CID 90460260

IUPAC2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid
SMILESCC(CNC(=O)O)N(C)Cc1cn(C)nc1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H36N4O3/c1-15(10-22-19(26)27)24(4)11-17-12-25(5)23-18(17)16-6-8-21(9-7-16)13-20(2,3)14-28-21/h12,15-16,22H,6-11,13-14H2,1-5H3,(H,26,27)
InChIKeyJHIUINSJXWIMAG-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.35
Rot. Bonds6

About 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid

2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid (PubChem CID 90460260) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid
PubChem CID90460260
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid
SMILESCC(CNC(=O)O)N(C)Cc1cn(C)nc1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H36N4O3/c1-15(10-22-19(26)27)24(4)11-17-12-25(5)23-18(17)16-6-8-21(9-7-16)13-20(2,3)14-28-21/h12,15-16,22H,6-11,13-14H2,1-5H3,(H,26,27)
InChIKeyJHIUINSJXWIMAG-UHFFFAOYSA-N
XLogP3.35
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid?
The IUPAC name of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid (CID 90460260) is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid.
What is the SMILES notation for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid?
The canonical SMILES for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid is CC(CNC(=O)O)N(C)Cc1cn(C)nc1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid?
The InChIKey is JHIUINSJXWIMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-15(10-22-19(26)27)24(4)11-17-12-25(5)23-18(17)16-6-8-21(9-7-16)13-20(2,3)14-28-21/h12,15-16,22H,6-11,13-14H2,1-5H3,(H,26,27).
What are the key properties of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid?
2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid has a molecular weight of 392.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid is sourced from PubChem (CID 90460260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).