(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one

C19H19NO4 — CID 14084672

IUPAC(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-12(21)16-17(18(22)13-6-4-3-5-7-13)20(19(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-17,21H,1-2H3/t12-,16-,17+/m1/s1
InChIKeyDNTSAZQDHKWKNR-JLZZUVOBSA-N
MW325.36 g/mol
LogP2.29
Rot. Bonds5

About (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one

(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 14084672) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID14084672
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-12(21)16-17(18(22)13-6-4-3-5-7-13)20(19(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-17,21H,1-2H3/t12-,16-,17+/m1/s1
InChIKeyDNTSAZQDHKWKNR-JLZZUVOBSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
2-[(2R,3R)-2-benzoyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]acetic acid
CID 67698706
methyl (2S,3R)-3-[(1R)-1-[dimethyl(phenyl)silyl]ethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14565633
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3R,4R)-4-benzoyl-3-(1-hydroxyethyl)-1-phenacylazetidin-2-one
CID 67850729
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
4-benzoyl-1-[(4-methoxyphenyl)methyl]-3-[1-tri(propan-2-yl)silyloxyethyl]azetidin-2-one
CID 134936672

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one (CID 14084672) is (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is DNTSAZQDHKWKNR-JLZZUVOBSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(21)16-17(18(22)13-6-4-3-5-7-13)20(19(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-17,21H,1-2H3/t12-,16-,17+/m1/s1.
What are the key properties of (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 325.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 14084672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).