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

C18H23NO5 — CID 10568634

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one
SMILESC=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-5-10-22-16-15(14-11-23-18(2,3)24-14)19(17(16)20)12-6-8-13(21-4)9-7-12/h5-9,14-16H,1,10-11H2,2-4H3/t14-,15+,16-/m1/s1
InChIKeyVKIORUIOSHTUBO-OWCLPIDISA-N
MW333.38 g/mol
LogP2.13
Rot. Bonds6

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

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one (PubChem CID 10568634) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one
PubChem CID10568634
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one
SMILESC=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-5-10-22-16-15(14-11-23-18(2,3)24-14)19(17(16)20)12-6-8-13(21-4)9-7-12/h5-9,14-16H,1,10-11H2,2-4H3/t14-,15+,16-/m1/s1
InChIKeyVKIORUIOSHTUBO-OWCLPIDISA-N
XLogP2.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one (CID 10568634) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one is C=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one?
The InChIKey is VKIORUIOSHTUBO-OWCLPIDISA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-10-22-16-15(14-11-23-18(2,3)24-14)19(17(16)20)12-6-8-13(21-4)9-7-12/h5-9,14-16H,1,10-11H2,2-4H3/t14-,15+,16-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 2.13, 6 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-prop-2-enoxyazetidin-2-one is sourced from PubChem (CID 10568634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).