(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde

C14H17NO4 — CID 11499919

IUPAC(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde
SMILESCO[C@H](C=O)[C@H]1[C@@H](OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-11(9-16)12-13(19-2)14(17)15(12)8-10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyCLTUNNCLEFNSSR-FRRDWIJNSA-N
MW263.29 g/mol
LogP0.63
Rot. Bonds6

About (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde

(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde (PubChem CID 11499919) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde
PubChem CID11499919
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde
SMILESCO[C@H](C=O)[C@H]1[C@@H](OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-11(9-16)12-13(19-2)14(17)15(12)8-10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyCLTUNNCLEFNSSR-FRRDWIJNSA-N
XLogP0.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde?
The IUPAC name of (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde (CID 11499919) is (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde?
The canonical SMILES for (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde is CO[C@H](C=O)[C@H]1[C@@H](OC)C(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde?
The InChIKey is CLTUNNCLEFNSSR-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-11(9-16)12-13(19-2)14(17)15(12)8-10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde?
(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde has a molecular weight of 263.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde is sourced from PubChem (CID 11499919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).