2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde

C16H19NO5 — CID 11483554

IUPAC2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2CC=O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)20-10-12(22-16)13-14(15(19)17(13)8-9-18)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyGMDNGOWIVHGPCH-HZSPNIEDSA-N
MW305.33 g/mol
LogP1.00
Rot. Bonds5

About 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde

2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde (PubChem CID 11483554) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde
PubChem CID11483554
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2CC=O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)20-10-12(22-16)13-14(15(19)17(13)8-9-18)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyGMDNGOWIVHGPCH-HZSPNIEDSA-N
XLogP1.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde (CID 11483554) is 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde is CC1(C)OC[C@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2CC=O)O1.
What is the InChIKey of 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde?
The InChIKey is GMDNGOWIVHGPCH-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)20-10-12(22-16)13-14(15(19)17(13)8-9-18)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde?
2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde has a molecular weight of 305.33 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenoxyazetidin-1-yl]acetaldehyde is sourced from PubChem (CID 11483554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).