1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

C21H30N2O2 — CID 124800562

IUPAC1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(CN2CC[C@]3(C[C@H](N4CCCC4=O)CCO3)C2)c1
InChIInChI=1S/C21H30N2O2/c1-16-10-17(2)12-18(11-16)14-22-8-6-21(15-22)13-19(5-9-25-21)23-7-3-4-20(23)24/h10-12,19H,3-9,13-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyUVVMTLVBMLMBHX-CTNGQTDRSA-N
MW342.48 g/mol
LogP3.05
Rot. Bonds3

About 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (PubChem CID 124800562) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
PubChem CID124800562
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(CN2CC[C@]3(C[C@H](N4CCCC4=O)CCO3)C2)c1
InChIInChI=1S/C21H30N2O2/c1-16-10-17(2)12-18(11-16)14-22-8-6-21(15-22)13-19(5-9-25-21)23-7-3-4-20(23)24/h10-12,19H,3-9,13-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyUVVMTLVBMLMBHX-CTNGQTDRSA-N
XLogP3.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124792299
1-[(5S,9S)-2-(2,5-dimethylfuran-3-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124810027
1-[(5S,9R)-2-(3-methylthiophene-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124912452
1-[(5R,9S)-2-(3-methoxybenzoyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97476789
1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155852476
(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97476073
[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
CID 95970365
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698
7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131640537
(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830484
N-[(5S,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidine-1-carboxamide
CID 125239207

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (CID 124800562) is 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is Cc1cc(C)cc(CN2CC[C@]3(C[C@H](N4CCCC4=O)CCO3)C2)c1.
What is the InChIKey of 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The InChIKey is UVVMTLVBMLMBHX-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16-10-17(2)12-18(11-16)14-22-8-6-21(15-22)13-19(5-9-25-21)23-7-3-4-20(23)24/h10-12,19H,3-9,13-15H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one has a molecular weight of 342.48 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 124800562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).