tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate

C15H20FNO4 — CID 91318968

IUPACtert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)[C@H](C)Nc1ccc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-9(13(18)20-5)17-12-7-6-10(16)8-11(12)14(19)21-15(2,3)4/h6-9,17H,1-5H3/t9-/m0/s1
InChIKeyOPRRNHQTIDATHG-VIFPVBQESA-N
MW297.33 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate

tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate (PubChem CID 91318968) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
PubChem CID91318968
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Nametert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)[C@H](C)Nc1ccc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-9(13(18)20-5)17-12-7-6-10(16)8-11(12)14(19)21-15(2,3)4/h6-9,17H,1-5H3/t9-/m0/s1
InChIKeyOPRRNHQTIDATHG-VIFPVBQESA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(4-fluoro-2-methoxyanilino)propanamide
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methyl 2-(5-fluoro-2-nitroanilino)propanoate
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methyl 5-fluoro-2-(1-phenylethylamino)benzoate
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methyl 2-(5-carbamoyl-2-fluoroanilino)propanoate
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CID 82539504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate (CID 91318968) is tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate is COC(=O)[C@H](C)Nc1ccc(F)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is OPRRNHQTIDATHG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20FNO4/c1-9(13(18)20-5)17-12-7-6-10(16)8-11(12)14(19)21-15(2,3)4/h6-9,17H,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate?
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 297.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 91318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).