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

C18H23NO4 — CID 15442087

IUPAC(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
SMILESC=CCCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO4/c1-4-5-11-19-15(14-12-21-18(2,3)23-14)16(17(19)20)22-13-9-7-6-8-10-13/h4,6-10,14-16H,1,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyGMQHXLWKPVNQMK-OWCLPIDISA-N
MW317.38 g/mol
LogP2.37
Rot. Bonds6

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

(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one (PubChem CID 15442087) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
PubChem CID15442087
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
SMILESC=CCCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO4/c1-4-5-11-19-15(14-12-21-18(2,3)23-14)16(17(19)20)22-13-9-7-6-8-10-13/h4,6-10,14-16H,1,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyGMQHXLWKPVNQMK-OWCLPIDISA-N
XLogP2.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
CID 10871377
(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
CID 118550050
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-prop-2-enoxyazetidin-2-one
CID 10568634
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10757101
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 101271901
(6E,8R,9R)-7-methoxy-6-methyl-4,5-dimethylidene-9-phenoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
CID 135063462
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenoxyazetidin-2-one
CID 135072513
Methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620068
N-[(2R)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-oxoazetidin-1-yl]-2-phenoxyacetamide
CID 22845323
N-[(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2-oxoazetidin-1-yl)ethyl]-2-phenoxyacetamide
CID 67917550
methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate
CID 70054750
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one
CID 126736977

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one (CID 15442087) is (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one is C=CCCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The InChIKey is GMQHXLWKPVNQMK-OWCLPIDISA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-5-11-19-15(14-12-21-18(2,3)23-14)16(17(19)20)22-13-9-7-6-8-10-13/h4,6-10,14-16H,1,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one has a molecular weight of 317.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 15442087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).