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

C12H14FN3O3 — CID 59155129

IUPACmethyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H14FN3O3/c1-18-11(10(7-13)15-16-14)8-3-5-9(6-4-8)12(17)19-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyAFNCCRQAIVESNB-GHMZBOCLSA-N
MW267.26 g/mol
LogP2.81
Rot. Bonds6

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

methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate (PubChem CID 59155129) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
PubChem CID59155129
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Namemethyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H14FN3O3/c1-18-11(10(7-13)15-16-14)8-3-5-9(6-4-8)12(17)19-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyAFNCCRQAIVESNB-GHMZBOCLSA-N
XLogP2.81
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.81
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'}

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Related Compounds

[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate
CID 11777213
Methyl 4-(2-aminoethyl)benzoate
CID 11183521
(S)-2-Amino-3-(4-(methoxycarbonyl)phenyl)propanoic acid
CID 45116514
Methyl 4-(2-aminoethyl)benzoate hydrochloride
CID 13078671
Methyl 4-((1S)-1-aminoethyl)benzoate
CID 17751895
Ethyl 4-(2-aminoacetyl)benzoate hydrochloride
CID 18613865
Methyl 4-(2-aminopropyl)benzoate hydrochloride
CID 19974350
4-(1-Amino-ethyl)-benzoic acid methyl ester hydrochloride
CID 20134239
(S)-Methyl 4-(1-aminoethyl)benzoate hydrochloride
CID 57462942
Methyl 4-(2-aminoacetyl)benzoate hydrochloride
CID 67046619
methyl 4-((1R)-1-aminoethyl)benzoate hydrochloride
CID 67135284
4-((3-Trifluoromethyl)-3H-diazirin-3-yl)benzoylcholine
CID 90716102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate (CID 59155129) is methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate is COC(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate?
The InChIKey is AFNCCRQAIVESNB-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-18-11(10(7-13)15-16-14)8-3-5-9(6-4-8)12(17)19-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate?
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate has a molecular weight of 267.26 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate is sourced from PubChem (CID 59155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).