2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid

C20H34N4O3 — CID 118963082

IUPAC2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H34N4O3/c1-19(2)14-20(27-15-19)8-5-16(6-9-20)24-17(7-10-21-24)13-22(3)11-12-23(4)18(25)26/h7,10,16H,5-6,8-9,11-15H2,1-4H3,(H,25,26)
InChIKeyRGEBQHPYXAKLJM-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.23
Rot. Bonds6

About 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 118963082) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID118963082
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H34N4O3/c1-19(2)14-20(27-15-19)8-5-16(6-9-20)24-17(7-10-21-24)13-22(3)11-12-23(4)18(25)26/h7,10,16H,5-6,8-9,11-15H2,1-4H3,(H,25,26)
InChIKeyRGEBQHPYXAKLJM-UHFFFAOYSA-N
XLogP3.23
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 118963082) is 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is RGEBQHPYXAKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-19(2)14-20(27-15-19)8-5-16(6-9-20)24-17(7-10-21-24)13-22(3)11-12-23(4)18(25)26/h7,10,16H,5-6,8-9,11-15H2,1-4H3,(H,25,26).
What are the key properties of 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 378.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 118963082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).