(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal

C14H23N3O3 — CID 22870105

IUPAC(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
SMILESCC(C)C(C=O)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10?,11-,12-,13-/m0/s1
InChIKeyYIAQHWCGFUMFNU-FNHRNIBMSA-N
MW281.36 g/mol
LogP3.11
Rot. Bonds7

About (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal

(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal (PubChem CID 22870105) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal.

Molecular Properties

Compound Name(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
PubChem CID22870105
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
SMILESCC(C)C(C=O)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10?,11-,12-,13-/m0/s1
InChIKeyYIAQHWCGFUMFNU-FNHRNIBMSA-N
XLogP3.11
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The IUPAC name of (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal (CID 22870105) is (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal.
What is the SMILES notation for (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The canonical SMILES for (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal is CC(C)C(C=O)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
The InChIKey is YIAQHWCGFUMFNU-FNHRNIBMSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)10(7-18)5-12(16-17-15)13-6-11(9(3)4)14(19)20-13/h7-13H,5-6H2,1-4H3/t10?,11-,12-,13-/m0/s1.
What are the key properties of (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal?
(4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal has a molecular weight of 281.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal is sourced from PubChem (CID 22870105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).