1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one

C21H31NO3 — CID 173174596

IUPAC1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CC2CCN(C3CCCCCCC3)C2=O)cc(OC)c1
InChIInChI=1S/C21H31NO3/c1-24-19-13-16(14-20(15-19)25-2)12-17-10-11-22(21(17)23)18-8-6-4-3-5-7-9-18/h13-15,17-18H,3-12H2,1-2H3
InChIKeyNIUMIUVCEFBTKP-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.21
Rot. Bonds5

About 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one

1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 173174596) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID173174596
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CC2CCN(C3CCCCCCC3)C2=O)cc(OC)c1
InChIInChI=1S/C21H31NO3/c1-24-19-13-16(14-20(15-19)25-2)12-17-10-11-22(21(17)23)18-8-6-4-3-5-7-9-18/h13-15,17-18H,3-12H2,1-2H3
InChIKeyNIUMIUVCEFBTKP-UHFFFAOYSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one;methane
CID 173174595
(3S)-1-cyclohexyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129383097
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
CID 89259056
CID 89259056
1-cyclohexyl-3-[[6-(6-methoxy-3-pyridinyl)naphthalen-2-yl]methyl]pyrrolidin-2-one
CID 11502520
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
CID 124561026
3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 11675678
1-cyclohexyl-3-[[2,6-dichloro-4-(4-methylphenyl)phenyl]methyl]pyrrolidin-2-one
CID 143568177
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
CID 11569665
6-benzyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 86151500

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 173174596) is 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CC2CCN(C3CCCCCCC3)C2=O)cc(OC)c1.
What is the InChIKey of 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NIUMIUVCEFBTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-24-19-13-16(14-20(15-19)25-2)12-17-10-11-22(21(17)23)18-8-6-4-3-5-7-9-18/h13-15,17-18H,3-12H2,1-2H3.
What are the key properties of 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 345.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 173174596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).