methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate

C12H13FN4O4 — CID 139347647

IUPACmethyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)Cn2cnnn2)cc1F
InChIInChI=1S/C12H13FN4O4/c1-20-12(19)10-3-2-9(4-11(10)13)21-6-8(18)5-17-7-14-15-16-17/h2-4,7-8,18H,5-6H2,1H3/t8-/m0/s1
InChIKeyCCLDVINJQNRELY-QMMMGPOBSA-N
MW296.26 g/mol
LogP0.04
Rot. Bonds6

About methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate

methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate (PubChem CID 139347647) has the molecular formula C12H13FN4O4 and a molecular weight of 296.26 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
PubChem CID139347647
Molecular FormulaC12H13FN4O4
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)Cn2cnnn2)cc1F
InChIInChI=1S/C12H13FN4O4/c1-20-12(19)10-3-2-9(4-11(10)13)21-6-8(18)5-17-7-14-15-16-17/h2-4,7-8,18H,5-6H2,1H3/t8-/m0/s1
InChIKeyCCLDVINJQNRELY-QMMMGPOBSA-N
XLogP0.04
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate (CID 139347647) is methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate is COC(=O)c1ccc(OC[C@@H](O)Cn2cnnn2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate?
The InChIKey is CCLDVINJQNRELY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13FN4O4/c1-20-12(19)10-3-2-9(4-11(10)13)21-6-8(18)5-17-7-14-15-16-17/h2-4,7-8,18H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate?
methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate has a molecular weight of 296.26 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate is sourced from PubChem (CID 139347647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).