(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one

C19H21NO3 — CID 58977344

IUPAC(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one
SMILESCCc1ccc(N2C(=O)[C@@H](Cc3cccc(O)c3)[C@H]2CO)cc1
InChIInChI=1S/C19H21NO3/c1-2-13-6-8-15(9-7-13)20-18(12-21)17(19(20)23)11-14-4-3-5-16(22)10-14/h3-10,17-18,21-22H,2,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyWLEGJCBYSMLNIK-ZWKOTPCHSA-N
MW311.38 g/mol
LogP2.52
Rot. Bonds5

About (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one

(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one (PubChem CID 58977344) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one
PubChem CID58977344
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one
SMILESCCc1ccc(N2C(=O)[C@@H](Cc3cccc(O)c3)[C@H]2CO)cc1
InChIInChI=1S/C19H21NO3/c1-2-13-6-8-15(9-7-13)20-18(12-21)17(19(20)23)11-14-4-3-5-16(22)10-14/h3-10,17-18,21-22H,2,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyWLEGJCBYSMLNIK-ZWKOTPCHSA-N
XLogP2.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one (CID 58977344) is (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one is CCc1ccc(N2C(=O)[C@@H](Cc3cccc(O)c3)[C@H]2CO)cc1.
What is the InChIKey of (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one?
The InChIKey is WLEGJCBYSMLNIK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-13-6-8-15(9-7-13)20-18(12-21)17(19(20)23)11-14-4-3-5-16(22)10-14/h3-10,17-18,21-22H,2,11-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one?
(3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-ethylphenyl)-4-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]azetidin-2-one is sourced from PubChem (CID 58977344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).