methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate

C15H19F2NO5 — CID 100610786

IUPACmethyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C(F)(F)C(C)(C)O)ccc1OC
InChIInChI=1S/C15H19F2NO5/c1-14(2,21)15(16,17)13(20)18-8-9-5-6-11(22-3)10(7-9)12(19)23-4/h5-7,21H,8H2,1-4H3,(H,18,20)
InChIKeyLOBHHRGWSFHMQB-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.50
Rot. Bonds6

About methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate

methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate (PubChem CID 100610786) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
PubChem CID100610786
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Namemethyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C(F)(F)C(C)(C)O)ccc1OC
InChIInChI=1S/C15H19F2NO5/c1-14(2,21)15(16,17)13(20)18-8-9-5-6-11(22-3)10(7-9)12(19)23-4/h5-7,21H,8H2,1-4H3,(H,18,20)
InChIKeyLOBHHRGWSFHMQB-UHFFFAOYSA-N
XLogP1.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
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methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
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methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
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methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate
CID 17481251
methyl 5-[[(5-acetylthiophene-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 18113017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate (CID 100610786) is methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)C(F)(F)C(C)(C)O)ccc1OC.
What is the InChIKey of methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate?
The InChIKey is LOBHHRGWSFHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-14(2,21)15(16,17)13(20)18-8-9-5-6-11(22-3)10(7-9)12(19)23-4/h5-7,21H,8H2,1-4H3,(H,18,20).
What are the key properties of methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate?
methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate has a molecular weight of 331.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 100610786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).