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

C18H21NO4 — CID 11034403

IUPAC(3R,4S)-1-but-3-ynyl-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/C18H21NO4/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/h1,6-10,14-16H,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyUDXCXGMBCIQKPA-OWCLPIDISA-N
MW315.37 g/mol
LogP1.82
Rot. Bonds5

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

(3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one (PubChem CID 11034403) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
PubChem CID11034403
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3R,4S)-1-but-3-ynyl-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/C18H21NO4/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/h1,6-10,14-16H,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyUDXCXGMBCIQKPA-OWCLPIDISA-N
XLogP1.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
CID 118550050
N-[(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2-oxoazetidin-1-yl)ethyl]-2-phenoxyacetamide
CID 67917550
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hex-5-ynyl-3-phenoxyazetidin-2-one
CID 10521326
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 10614390
(3R,4S)-4-[(1S)-1,2-dihydroxyethyl]-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 10777944
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
CID 10807316
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
CID 10913647
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one
CID 11175444
(3R,4R)-4-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 11350315
2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde
CID 11483554
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one
CID 11772389
(3S,4S)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
CID 12992161

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one (CID 11034403) is (3R,4S)-1-but-3-ynyl-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-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-but-3-ynyl-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-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
The InChIKey is UDXCXGMBCIQKPA-OWCLPIDISA-N. The full InChI is InChI=1S/C18H21NO4/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/h1,6-10,14-16H,5,11-12H2,2-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one?
(3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one has a molecular weight of 315.37 g/mol, XLogP of 1.82, 5 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-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 11034403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).