(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

C20H22INO5 — CID 12992168

IUPAC(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
SMILESC#CCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C20H22INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h1,5-9,13-17,19H,10-11H2,2-3H3/t13-,14+,15+,16-,17-,19-/m1/s1
InChIKeyOLPCLDOHYSZVNC-RFRLJHHNSA-N
MW483.30 g/mol
LogP2.10
Rot. Bonds5

About (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

(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 (PubChem CID 12992168) has the molecular formula C20H22INO5 and a molecular weight of 483.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12992168
Molecular FormulaC20H22INO5
Molecular Weight483.30 g/mol
Exact Mass483.05
IUPAC Name(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
SMILESC#CCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C20H22INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h1,5-9,13-17,19H,10-11H2,2-3H3/t13-,14+,15+,16-,17-,19-/m1/s1
InChIKeyOLPCLDOHYSZVNC-RFRLJHHNSA-N
XLogP2.10
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 52.10
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'}

Analyze (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 with MolForge

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Related Compounds

(3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10050235
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
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(3S,4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-phenylmethoxyazetidin-2-one
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(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
CID 10807316
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
CID 10992876
methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 11122037
(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
CID 12991019
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
CID 12991020
(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
(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
(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-enylazetidin-2-one
CID 23250868
(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-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 23250869

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I.
What is the InChIKey of (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?
The InChIKey is OLPCLDOHYSZVNC-RFRLJHHNSA-N. The full InChI is InChI=1S/C20H22INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h1,5-9,13-17,19H,10-11H2,2-3H3/t13-,14+,15+,16-,17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12992168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).