(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

C14H17NO3 — CID 46184062

IUPAC(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@H]3OCC(C)(C)[C@H]32)cc1
InChIInChI=1S/C14H17NO3/c1-14(2)8-18-11-12(14)15(13(11)16)9-4-6-10(17-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyKKULONNSSVTHBL-RYUDHWBXSA-N
MW247.29 g/mol
LogP1.84
Rot. Bonds2

About (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 46184062) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID46184062
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@H]3OCC(C)(C)[C@H]32)cc1
InChIInChI=1S/C14H17NO3/c1-14(2)8-18-11-12(14)15(13(11)16)9-4-6-10(17-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyKKULONNSSVTHBL-RYUDHWBXSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 10872240
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10949239
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 135008390
(1R,4R)-2-(4-methoxyphenyl)-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
CID 101180542
3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one
CID 175088593
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (CID 46184062) is (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is COc1ccc(N2C(=O)[C@H]3OCC(C)(C)[C@H]32)cc1.
What is the InChIKey of (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KKULONNSSVTHBL-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)8-18-11-12(14)15(13(11)16)9-4-6-10(17-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 247.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 46184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).