1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone

C16H23NO2 — CID 69029834

IUPAC1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)14-7-5-12(6-8-14)13-9-17(10-13)15(18)11-19-4/h5-8,13H,9-11H2,1-4H3
InChIKeyQUSNJVCFPBMVDZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.56
Rot. Bonds3

About 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone

1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone (PubChem CID 69029834) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone
PubChem CID69029834
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)14-7-5-12(6-8-14)13-9-17(10-13)15(18)11-19-4/h5-8,13H,9-11H2,1-4H3
InChIKeyQUSNJVCFPBMVDZ-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
1-[4-[[3-(4-tert-butylphenyl)azetidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 176622241
1-(5-cyclopropyl-1,3-dihydroisoindol-2-yl)-2-methoxyethanone
CID 156546713
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-(benzylamino)-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
CID 67501741
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108536440
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone
CID 153313952
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone (CID 69029834) is 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone?
The InChIKey is QUSNJVCFPBMVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)14-7-5-12(6-8-14)13-9-17(10-13)15(18)11-19-4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone?
1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone has a molecular weight of 261.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 69029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).