methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate

C23H40N4O3 — CID 140813884

IUPACmethyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCOC(=O)N(CCNCc1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C23H40N4O3/c1-21(2,3)27(20(28)29-6)12-11-24-13-18-14-25-26-19(18)17-7-9-23(10-8-17)15-22(4,5)16-30-23/h14,17,24H,7-13,15-16H2,1-6H3,(H,25,26)
InChIKeyLDPBLMBRCFLBEO-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.21
Rot. Bonds6

About methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate

methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate (PubChem CID 140813884) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate
PubChem CID140813884
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Namemethyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCOC(=O)N(CCNCc1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C23H40N4O3/c1-21(2,3)27(20(28)29-6)12-11-24-13-18-14-25-26-19(18)17-7-9-23(10-8-17)15-22(4,5)16-30-23/h14,17,24H,7-13,15-16H2,1-6H3,(H,25,26)
InChIKeyLDPBLMBRCFLBEO-UHFFFAOYSA-N
XLogP4.21
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate (CID 140813884) is methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate is COC(=O)N(CCNCc1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate?
The InChIKey is LDPBLMBRCFLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-21(2,3)27(20(28)29-6)12-11-24-13-18-14-25-26-19(18)17-7-9-23(10-8-17)15-22(4,5)16-30-23/h14,17,24H,7-13,15-16H2,1-6H3,(H,25,26).
What are the key properties of methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate?
methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate has a molecular weight of 420.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 140813884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).