[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate

C16H20BrNO5 — CID 132988601

IUPAC[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1CC(NC(C)=O)[C@H](OC(=O)c2ccccc2)C(CBr)O1
InChIInChI=1S/C16H20BrNO5/c1-10(19)18-12-8-14(21-2)22-13(9-17)15(12)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8-9H2,1-2H3,(H,18,19)/t12?,13?,14-,15-/m0/s1
InChIKeyJZLAUALBZXMLIS-WUCCLRPBSA-N
MW386.24 g/mol
LogP1.87
Rot. Bonds5

About [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate

[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 132988601) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID132988601
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1CC(NC(C)=O)[C@H](OC(=O)c2ccccc2)C(CBr)O1
InChIInChI=1S/C16H20BrNO5/c1-10(19)18-12-8-14(21-2)22-13(9-17)15(12)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8-9H2,1-2H3,(H,18,19)/t12?,13?,14-,15-/m0/s1
InChIKeyJZLAUALBZXMLIS-WUCCLRPBSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate (CID 132988601) is [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@@H]1CC(NC(C)=O)[C@H](OC(=O)c2ccccc2)C(CBr)O1.
What is the InChIKey of [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is JZLAUALBZXMLIS-WUCCLRPBSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-10(19)18-12-8-14(21-2)22-13(9-17)15(12)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8-9H2,1-2H3,(H,18,19)/t12?,13?,14-,15-/m0/s1.
What are the key properties of [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate?
[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 386.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 132988601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).