2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid

C23H38N4O3 — CID 139451455

IUPAC2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1nn2c(c1C1CCC3(CC1)CC(C)(C)CO3)CCC2
InChIInChI=1S/C23H38N4O3/c1-22(2)15-23(30-16-22)9-7-17(8-10-23)20-18(24-27-11-5-6-19(20)27)14-25(3)12-13-26(4)21(28)29/h17H,5-16H2,1-4H3,(H,28,29)
InChIKeySNHOTVHDCJBNKA-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.71
Rot. Bonds6

About 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 139451455) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID139451455
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1nn2c(c1C1CCC3(CC1)CC(C)(C)CO3)CCC2
InChIInChI=1S/C23H38N4O3/c1-22(2)15-23(30-16-22)9-7-17(8-10-23)20-18(24-27-11-5-6-19(20)27)14-25(3)12-13-26(4)21(28)29/h17H,5-16H2,1-4H3,(H,28,29)
InChIKeySNHOTVHDCJBNKA-UHFFFAOYSA-N
XLogP3.71
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid with MolForge

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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)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 139451455) is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1nn2c(c1C1CCC3(CC1)CC(C)(C)CO3)CCC2.
What is the InChIKey of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is SNHOTVHDCJBNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-22(2)15-23(30-16-22)9-7-17(8-10-23)20-18(24-27-11-5-6-19(20)27)14-25(3)12-13-26(4)21(28)29/h17H,5-16H2,1-4H3,(H,28,29).
What are the key properties of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 418.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 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)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 139451455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).