[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone

C17H21NO2 — CID 100678884

IUPAC[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CC(COc2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-17(15-7-3-1-4-8-15)18-11-14(12-18)13-20-16-9-5-2-6-10-16/h1-3,5-6,9-10,14-15H,4,7-8,11-13H2/t15-/m1/s1
InChIKeyWZNANFPHKABMCS-OAHLLOKOSA-N
MW271.36 g/mol
LogP2.88
Rot. Bonds4

About [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone (PubChem CID 100678884) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone
PubChem CID100678884
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CC(COc2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-17(15-7-3-1-4-8-15)18-11-14(12-18)13-20-16-9-5-2-6-10-16/h1-3,5-6,9-10,14-15H,4,7-8,11-13H2/t15-/m1/s1
InChIKeyWZNANFPHKABMCS-OAHLLOKOSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-bromophenoxy)methyl]azetidin-1-yl]-cyclobutylmethanone
CID 146015331
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
cyclohex-3-en-1-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371831
cyclopent-3-en-1-yl-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463557
prop-1-en-2-yl 3-(phenoxymethyl)azetidine-1-carboxylate
CID 89305173
2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929267
[(3R)-3-aminopiperidin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 102983809
cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
CID 110221173
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 121022759
cyclopropylmethoxybenzene
CID 12712156
cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155835243

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone (CID 100678884) is [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CC(COc2ccccc2)C1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone?
The InChIKey is WZNANFPHKABMCS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(15-7-3-1-4-8-15)18-11-14(12-18)13-20-16-9-5-2-6-10-16/h1-3,5-6,9-10,14-15H,4,7-8,11-13H2/t15-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone has a molecular weight of 271.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[3-(phenoxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 100678884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).