(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one

C20H27NO2 — CID 11392845

IUPAC(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1C1=CCCCC1
InChIInChI=1S/C20H27NO2/c1-20(2,3)21-17(16-12-8-5-9-13-16)18(19(21)22)23-14-15-10-6-4-7-11-15/h4,6-7,10-12,17-18H,5,8-9,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyCBVOOYJIXCGUIS-MSOLQXFVSA-N
MW313.44 g/mol
LogP4.08
Rot. Bonds4

About (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one

(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one (PubChem CID 11392845) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one
PubChem CID11392845
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1C1=CCCCC1
InChIInChI=1S/C20H27NO2/c1-20(2,3)21-17(16-12-8-5-9-13-16)18(19(21)22)23-14-15-10-6-4-7-11-15/h4,6-7,10-12,17-18H,5,8-9,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyCBVOOYJIXCGUIS-MSOLQXFVSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.08
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

N-cyclooctyl-2-methoxy-2-phenylacetamide
CID 2921709
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
Acetic acid cyclohexylcarbamoyl-phenyl-methyl ester
CID 646446
N-(2,4-dimethylpentan-3-yl)-2-methoxy-2-phenylacetamide
CID 2897080
(3S,4R)-1-Acetyl-3-methoxy-4-phenyl-azetidin-2-one
CID 44319641
2-methoxy-N,N-dimethyl-2-phenylacetamide
CID 15642516
4-Butyl-2-phenylmorpholin-3-one
CID 3056627
3-Morpholinone, 4-isopropyl-2-phenyl-
CID 3056628
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] benzoate
CID 14033056
(2R)-2-methoxy-2-phenyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 50956380
2-Cyclopentyl-1-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 53008491
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142180

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one (CID 11392845) is (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one is CC(C)(C)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1C1=CCCCC1.
What is the InChIKey of (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is CBVOOYJIXCGUIS-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,3)21-17(16-12-8-5-9-13-16)18(19(21)22)23-14-15-10-6-4-7-11-15/h4,6-7,10-12,17-18H,5,8-9,13-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one?
(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 313.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 11392845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).