methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate

C13H15F2NO3 — CID 82729164

IUPACmethyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCOC2C)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-7-9(5-6-19-7)16-10-4-3-8(13(17)18-2)11(14)12(10)15/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeySLHARAMMRPOJHK-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.34
Rot. Bonds3

About methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate

methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate (PubChem CID 82729164) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate
PubChem CID82729164
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCOC2C)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-7-9(5-6-19-7)16-10-4-3-8(13(17)18-2)11(14)12(10)15/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeySLHARAMMRPOJHK-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
CID 79837709
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
CID 79837805
2,4-difluoro-5-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727285
2-fluoro-6-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82736541
(2R,3S)-N-(2-fluoro-4-methylphenyl)-2-methyloxolan-3-amine
CID 97358584
3-fluoro-2-[(2-methyloxolan-3-yl)amino]pyridine-4-carboxylic acid
CID 105382560
2-methyl-N-(2,3,5-trifluorophenyl)oxolan-3-amine
CID 82727725
4-chloro-N,N-dimethyl-2-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727164
3-methyl-4-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727685
methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate
CID 79835276

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate (CID 82729164) is methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate is COC(=O)c1ccc(NC2CCOC2C)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate?
The InChIKey is SLHARAMMRPOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7-9(5-6-19-7)16-10-4-3-8(13(17)18-2)11(14)12(10)15/h3-4,7,9,16H,5-6H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate?
methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate has a molecular weight of 271.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 82729164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).