(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one

C18H27NO2 — CID 162413151

IUPAC(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one
SMILESCCCCC(CC)CN1C(=O)[C@H](OC)[C@@H]1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-6-10-14(5-2)13-19-16(17(21-3)18(19)20)15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,4-6,10,13H2,1-3H3/t14?,16-,17+/m0/s1
InChIKeyGKWWMPXZIZRUCZ-MWSTZMHHSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds8

About (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one

(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one (PubChem CID 162413151) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one
PubChem CID162413151
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one
SMILESCCCCC(CC)CN1C(=O)[C@H](OC)[C@@H]1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-4-6-10-14(5-2)13-19-16(17(21-3)18(19)20)15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,4-6,10,13H2,1-3H3/t14?,16-,17+/m0/s1
InChIKeyGKWWMPXZIZRUCZ-MWSTZMHHSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 4333683
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2368876
(3R,4S)-4-(2-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9878324
(3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone
CID 10219589
(3R,4S)-1-Benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
CID 10969830
1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134138827
(Z)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134140894
4-(2-Chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 404547
(3R,4S)-3-methoxy-1-methylsulfanyl-4-phenylazetidin-2-one
CID 9834446
(3R,4S)-4-(3-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9965022
(3R,4S)-4-(4-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9965023

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one (CID 162413151) is (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one is CCCCC(CC)CN1C(=O)[C@H](OC)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one?
The InChIKey is GKWWMPXZIZRUCZ-MWSTZMHHSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-6-10-14(5-2)13-19-16(17(21-3)18(19)20)15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,4-6,10,13H2,1-3H3/t14?,16-,17+/m0/s1.
What are the key properties of (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one?
(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one is sourced from PubChem (CID 162413151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).