2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone

C21H30N2O3 — CID 124813090

IUPAC2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CC3(C[C@@H](OCC(=O)N4CCCC4)CCO3)C2)cc1
InChIInChI=1S/C21H30N2O3/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23/h4-7,19H,2-3,8-16H2,1H3/t19-/m0/s1
InChIKeyGYOIRQJCPDAUQB-IBGZPJMESA-N
MW358.48 g/mol
LogP2.37
Rot. Bonds5

About 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124813090) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124813090
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CC3(C[C@@H](OCC(=O)N4CCCC4)CCO3)C2)cc1
InChIInChI=1S/C21H30N2O3/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23/h4-7,19H,2-3,8-16H2,1H3/t19-/m0/s1
InChIKeyGYOIRQJCPDAUQB-IBGZPJMESA-N
XLogP2.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
2-[[(8S)-2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785582
2-[[2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131650208
2-[[2-[(6-methyl-2-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133145049
2-[[(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124807095
1-[8-(2-oxo-2-pyrrolidin-1-ylethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 131692868
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131647628
2-[[(8R)-2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124809200
3-[8-(2-oxo-2-pyrrolidin-1-ylethoxy)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
CID 131692647
1-pyrrolidin-1-yl-2-[[(8S)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]ethanone
CID 124785948
2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124796344
N,N-dimethyl-2-[[(8S)-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]acetamide
CID 124807515

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124813090) is 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone is Cc1ccc(CN2CC3(C[C@@H](OCC(=O)N4CCCC4)CCO3)C2)cc1.
What is the InChIKey of 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is GYOIRQJCPDAUQB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-17-4-6-18(7-5-17)13-22-15-21(16-22)12-19(8-11-26-21)25-14-20(24)23-9-2-3-10-23/h4-7,19H,2-3,8-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 358.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124813090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).