3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one

C16H22N2O — CID 163230241

IUPAC3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one
SMILESCC1C(=O)N(c2cccc(N3CCCC3)c2)C1(C)C
InChIInChI=1S/C16H22N2O/c1-12-15(19)18(16(12,2)3)14-8-6-7-13(11-14)17-9-4-5-10-17/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyIGSUTQUJTQJFQQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.05
Rot. Bonds2

About 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one

3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one (PubChem CID 163230241) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one
PubChem CID163230241
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one
SMILESCC1C(=O)N(c2cccc(N3CCCC3)c2)C1(C)C
InChIInChI=1S/C16H22N2O/c1-12-15(19)18(16(12,2)3)14-8-6-7-13(11-14)17-9-4-5-10-17/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyIGSUTQUJTQJFQQ-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
1-[3-(4,4-dimethylcyclohexyl)phenyl]pyrrolidine
CID 141117958
1-(3-chlorophenyl)azonane
CID 145391535
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-(3-methoxyphenyl)azepane
CID 57276431
3-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033481
3-piperidin-1-ylbenzenethiol
CID 13029856
6-piperidin-1-yl-1-benzofuran-3-one
CID 59706016
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-[3-(azetidin-1-yl)phenyl]-4-propan-2-ylpiperazine
CID 170687978

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one?
The IUPAC name of 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one (CID 163230241) is 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one.
What is the SMILES notation for 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one?
The canonical SMILES for 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one is CC1C(=O)N(c2cccc(N3CCCC3)c2)C1(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one?
The InChIKey is IGSUTQUJTQJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-15(19)18(16(12,2)3)14-8-6-7-13(11-14)17-9-4-5-10-17/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one?
3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one is sourced from PubChem (CID 163230241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).