4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide

C12H15FN4O2 — CID 59154918

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H15FN4O2/c1-15-12(18)9-5-3-8(4-6-9)11(19-2)10(7-13)16-17-14/h3-6,10-11H,7H2,1-2H3,(H,15,18)/t10-,11-/m1/s1
InChIKeyLLRDYPRPOZSMEM-GHMZBOCLSA-N
MW266.28 g/mol
LogP2.38
Rot. Bonds6

About 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide (PubChem CID 59154918) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide
PubChem CID59154918
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H15FN4O2/c1-15-12(18)9-5-3-8(4-6-9)11(19-2)10(7-13)16-17-14/h3-6,10-11H,7H2,1-2H3,(H,15,18)/t10-,11-/m1/s1
InChIKeyLLRDYPRPOZSMEM-GHMZBOCLSA-N
XLogP2.38
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide (CID 59154918) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide is CNC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide?
The InChIKey is LLRDYPRPOZSMEM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-15-12(18)9-5-3-8(4-6-9)11(19-2)10(7-13)16-17-14/h3-6,10-11H,7H2,1-2H3,(H,15,18)/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide has a molecular weight of 266.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide is sourced from PubChem (CID 59154918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).