(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

C19H20INO5 — CID 12992161

IUPAC(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
SMILESC#CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C19H20INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h1,5-9,12-16,18H,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1
InChIKeyWUYZUSRKDLUGNR-RPSTWBSGSA-N
MW469.28 g/mol
LogP1.96
Rot. Bonds4

About (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

(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 (PubChem CID 12992161) has the molecular formula C19H20INO5 and a molecular weight of 469.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12992161
Molecular FormulaC19H20INO5
Molecular Weight469.28 g/mol
Exact Mass469.04
IUPAC Name(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
SMILESC#CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C19H20INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h1,5-9,12-16,18H,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1
InChIKeyWUYZUSRKDLUGNR-RPSTWBSGSA-N
XLogP1.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-1-phenoxyoctahydroazeto[1,2-a][1,3]dioxolo[4',5':4,5]furo[2,3-c]azepin-2(1H)-one
CID 132470832
(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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
CID 10913647
(3R,4S)-1-but-3-ynyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
CID 11034403
(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
CID 12991018
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
CID 12992162
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadecan-4-one
CID 12992163
(3R,4R)-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 12992166
(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenylmethoxy-1-prop-2-ynylazetidin-2-one
CID 12992168
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenoxyazetidin-2-one
CID 15442087
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-enyl-3-phenoxyazetidin-2-one
CID 15442088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I.
What is the InChIKey of (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?
The InChIKey is WUYZUSRKDLUGNR-RPSTWBSGSA-N. The full InChI is InChI=1S/C19H20INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h1,5-9,12-16,18H,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12992161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).