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

C14H17F2NO3 — CID 79837709

IUPACmethyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC2OC)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-19-11-5-3-4-9(11)17-10-7-6-8(14(18)20-2)12(15)13(10)16/h6-7,9,11,17H,3-5H2,1-2H3
InChIKeyHTOSAWRQMUCSOF-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.73
Rot. Bonds4

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

methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate (PubChem CID 79837709) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
PubChem CID79837709
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC2OC)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-19-11-5-3-4-9(11)17-10-7-6-8(14(18)20-2)12(15)13(10)16/h6-7,9,11,17H,3-5H2,1-2H3
InChIKeyHTOSAWRQMUCSOF-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate (CID 79837709) is methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate is COC(=O)c1ccc(NC2CCCC2OC)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate?
The InChIKey is HTOSAWRQMUCSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-19-11-5-3-4-9(11)17-10-7-6-8(14(18)20-2)12(15)13(10)16/h6-7,9,11,17H,3-5H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate?
methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate has a molecular weight of 285.29 g/mol, XLogP of 2.73, 4 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-methoxycyclopentyl)amino]benzoate is sourced from PubChem (CID 79837709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).