methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate

C13H16FN3O3 — CID 71066447

IUPACmethyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C13H16FN3O3/c1-19-12(18)7-9-3-5-10(6-4-9)13(20-2)11(8-14)16-17-15/h3-6,11,13H,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyHNRASCRFRRPKTK-DGCLKSJQSA-N
MW281.29 g/mol
LogP2.74
Rot. Bonds7

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

methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate (PubChem CID 71066447) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate
PubChem CID71066447
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C13H16FN3O3/c1-19-12(18)7-9-3-5-10(6-4-9)13(20-2)11(8-14)16-17-15/h3-6,11,13H,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyHNRASCRFRRPKTK-DGCLKSJQSA-N
XLogP2.74
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate with MolForge

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Related Compounds

[(1S)-2-azido-1-(4-fluorophenyl)ethyl] acetate
CID 12143607
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
5-(Trifluoromethoxy)pentyl 4-(2-azidoethyl)benzoate
CID 176438227
Methyl 4-(azidoacetyl)benzoate
CID 71414038
Methyl 4-(1-azidoethyl)benzoate
CID 86240144
(2S,3S)-Methyl 2-amino-3-methoxy-3-(4-(trifluoromethyl)phenyl)propanoate
CID 57991933
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol
CID 59154809
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
CID 59154844
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
CID 59154888
[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanol
CID 59154891
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]oxane
CID 59154914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate (CID 71066447) is methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate is COC(=O)Cc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate?
The InChIKey is HNRASCRFRRPKTK-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-19-12(18)7-9-3-5-10(6-4-9)13(20-2)11(8-14)16-17-15/h3-6,11,13H,7-8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate?
methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate has a molecular weight of 281.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate is sourced from PubChem (CID 71066447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).