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

C11H13FN4O2 — CID 59155110

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide
SMILESCO[C@H](c1ccc(C(N)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H13FN4O2/c1-18-10(9(6-12)15-16-14)7-2-4-8(5-3-7)11(13)17/h2-5,9-10H,6H2,1H3,(H2,13,17)/t9-,10-/m1/s1
InChIKeyGTIQNPOAWROKNO-NXEZZACHSA-N
MW252.25 g/mol
LogP2.12
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide (PubChem CID 59155110) has the molecular formula C11H13FN4O2 and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide
PubChem CID59155110
Molecular FormulaC11H13FN4O2
Molecular Weight252.25 g/mol
Exact Mass252.10
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide
SMILESCO[C@H](c1ccc(C(N)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H13FN4O2/c1-18-10(9(6-12)15-16-14)7-2-4-8(5-3-7)11(13)17/h2-5,9-10H,6H2,1H3,(H2,13,17)/t9-,10-/m1/s1
InChIKeyGTIQNPOAWROKNO-NXEZZACHSA-N
XLogP2.12
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.12
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]benzamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide (CID 59155110) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide is CO[C@H](c1ccc(C(N)=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide?
The InChIKey is GTIQNPOAWROKNO-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13FN4O2/c1-18-10(9(6-12)15-16-14)7-2-4-8(5-3-7)11(13)17/h2-5,9-10H,6H2,1H3,(H2,13,17)/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide has a molecular weight of 252.25 g/mol, XLogP of 2.12, 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]benzamide is sourced from PubChem (CID 59155110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).