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

C17H19NO4 — CID 10913647

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H19NO4/c1-4-10-18-14(13-11-20-17(2,3)22-13)15(16(18)19)21-12-8-6-5-7-9-12/h1,5-9,13-15H,10-11H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyUEUQDQYBTHTLDQ-QLFBSQMISA-N
MW301.34 g/mol
LogP1.43
Rot. Bonds4

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

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one (PubChem CID 10913647) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
PubChem CID10913647
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H19NO4/c1-4-10-18-14(13-11-20-17(2,3)22-13)15(16(18)19)21-12-8-6-5-7-9-12/h1,5-9,13-15H,10-11H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyUEUQDQYBTHTLDQ-QLFBSQMISA-N
XLogP1.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.43
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
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenoxyazetidin-2-one
CID 135072513
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)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
CID 11034403
(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)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one (CID 10913647) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one is C#CCN1C(=O)[C@H](Oc2ccccc2)[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]-3-phenoxy-1-prop-2-ynylazetidin-2-one?
The InChIKey is UEUQDQYBTHTLDQ-QLFBSQMISA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-10-18-14(13-11-20-17(2,3)22-13)15(16(18)19)21-12-8-6-5-7-9-12/h1,5-9,13-15H,10-11H2,2-3H3/t13-,14+,15-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one has a molecular weight of 301.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one is sourced from PubChem (CID 10913647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).