(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

C21H23NO5 — CID 101271901

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H23NO5/c1-21(2)25-13-17(27-21)18-19(26-16-7-5-4-6-8-16)20(23)22(18)14-9-11-15(24-3)12-10-14/h4-12,17-19H,13H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyMFHVZMVSADSQGF-CEXWTWQISA-N
MW369.42 g/mol
LogP3.01
Rot. Bonds5

About (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (PubChem CID 101271901) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
PubChem CID101271901
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H23NO5/c1-21(2)25-13-17(27-21)18-19(26-16-7-5-4-6-8-16)20(23)22(18)14-9-11-15(24-3)12-10-14/h4-12,17-19H,13H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyMFHVZMVSADSQGF-CEXWTWQISA-N
XLogP3.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (CID 101271901) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is COc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The InChIKey is MFHVZMVSADSQGF-CEXWTWQISA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(2)25-13-17(27-21)18-19(26-16-7-5-4-6-8-16)20(23)22(18)14-9-11-15(24-3)12-10-14/h4-12,17-19H,13H2,1-3H3/t17-,18+,19-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 101271901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).