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

C14H22ClN3O3 — CID 89183980

IUPAC(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
SMILESCC(C)[C@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(=O)Cl
InChIInChI=1S/C14H22ClN3O3/c1-7(2)9(13(15)19)5-11(17-18-16)12-6-10(8(3)4)14(20)21-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyJVUFEOOQAUZZOM-BJDJZHNGSA-N
MW315.80 g/mol
LogP3.68
Rot. Bonds7

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

(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride (PubChem CID 89183980) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride.

Molecular Properties

Compound Name(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
PubChem CID89183980
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
SMILESCC(C)[C@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(=O)Cl
InChIInChI=1S/C14H22ClN3O3/c1-7(2)9(13(15)19)5-11(17-18-16)12-6-10(8(3)4)14(20)21-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyJVUFEOOQAUZZOM-BJDJZHNGSA-N
XLogP3.68
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride?
The IUPAC name of (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride (CID 89183980) is (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride.
What is the SMILES notation for (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride?
The canonical SMILES for (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride is CC(C)[C@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(=O)Cl.
What is the InChIKey of (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride?
The InChIKey is JVUFEOOQAUZZOM-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-7(2)9(13(15)19)5-11(17-18-16)12-6-10(8(3)4)14(20)21-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride?
(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride has a molecular weight of 315.80 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride is sourced from PubChem (CID 89183980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).