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

C11H12FN3O3 — CID 59154844

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
SMILESCO[C@H](c1ccc(C(=O)O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN3O3/c1-18-10(9(6-12)14-15-13)7-2-4-8(5-3-7)11(16)17/h2-5,9-10H,6H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyJOIPKDCEXNYPDY-NXEZZACHSA-N
MW253.23 g/mol
LogP2.72
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid (PubChem CID 59154844) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
PubChem CID59154844
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
SMILESCO[C@H](c1ccc(C(=O)O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN3O3/c1-18-10(9(6-12)14-15-13)7-2-4-8(5-3-7)11(16)17/h2-5,9-10H,6H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyJOIPKDCEXNYPDY-NXEZZACHSA-N
XLogP2.72
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.72
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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Related Compounds

(2S)-2-amino-3-[4-(methoxycarbonyl)phenyl]propanoic acid
CID 45116514
methyl 4-((1R)-1-amino-2-hydroxyethyl)benzoate hydrochloride
CID 86767464
[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
CID 11289235
Methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate
CID 80604537
methyl 4-((1S)-1-amino-2-hydroxyethyl)benzoate hydrochloride
CID 86767461
Methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate
CID 134861925
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
4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)-
CID 10972033
Methyl 4-(azidomethyl)benzoate
CID 11240942
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
4-(2-Azidoethyl)benzoic acid
CID 19809169

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid (CID 59154844) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid is CO[C@H](c1ccc(C(=O)O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid?
The InChIKey is JOIPKDCEXNYPDY-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-18-10(9(6-12)14-15-13)7-2-4-8(5-3-7)11(16)17/h2-5,9-10H,6H2,1H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid has a molecular weight of 253.23 g/mol, XLogP of 2.72, 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]benzoic acid is sourced from PubChem (CID 59154844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).