1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone

C17H25NO — CID 157265022

IUPAC1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C17H25NO/c1-13(19)18-9-8-15(12-18)10-14-6-5-7-16(11-14)17(2,3)4/h5-7,11,15H,8-10,12H2,1-4H3
InChIKeyHPSWSBKGZPYIFT-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.39
Rot. Bonds2

About 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone

1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 157265022) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID157265022
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C17H25NO/c1-13(19)18-9-8-15(12-18)10-14-6-5-7-16(11-14)17(2,3)4/h5-7,11,15H,8-10,12H2,1-4H3
InChIKeyHPSWSBKGZPYIFT-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025511
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 157265022) is 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HPSWSBKGZPYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13(19)18-9-8-15(12-18)10-14-6-5-7-16(11-14)17(2,3)4/h5-7,11,15H,8-10,12H2,1-4H3.
What are the key properties of 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone?
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157265022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).