methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate

C13H17FN2O3 — CID 106699905

IUPACmethyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
SMILESCNC(=O)C(C)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-8(12(17)15-2)16-7-9-4-5-10(11(14)6-9)13(18)19-3/h4-6,8,16H,7H2,1-3H3,(H,15,17)
InChIKeyPDLLTCLRINSPDR-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.84
Rot. Bonds5

About methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate

methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate (PubChem CID 106699905) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
PubChem CID106699905
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
SMILESCNC(=O)C(C)NCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-8(12(17)15-2)16-7-9-4-5-10(11(14)6-9)13(18)19-3/h4-6,8,16H,7H2,1-3H3,(H,15,17)
InChIKeyPDLLTCLRINSPDR-UHFFFAOYSA-N
XLogP0.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057983
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
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(2R)-2-[(4-fluoro-3-methylphenyl)methylamino]-N-methylpropanamide
CID 94332389
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate (CID 106699905) is methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate is CNC(=O)C(C)NCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The InChIKey is PDLLTCLRINSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(12(17)15-2)16-7-9-4-5-10(11(14)6-9)13(18)19-3/h4-6,8,16H,7H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate has a molecular weight of 268.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 106699905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).