methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate

C13H16F2N2O2 — CID 103577467

IUPACmethyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CC(C)C(N)C2)c(F)c1F
InChIInChI=1S/C13H16F2N2O2/c1-7-5-17(6-9(7)16)10-4-3-8(13(18)19-2)11(14)12(10)15/h3-4,7,9H,5-6,16H2,1-2H3
InChIKeyLWRNJVHFFDDRTC-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.53
Rot. Bonds2

About methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate

methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate (PubChem CID 103577467) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
PubChem CID103577467
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Namemethyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CC(C)C(N)C2)c(F)c1F
InChIInChI=1S/C13H16F2N2O2/c1-7-5-17(6-9(7)16)10-4-3-8(13(18)19-2)11(14)12(10)15/h3-4,7,9H,5-6,16H2,1-2H3
InChIKeyLWRNJVHFFDDRTC-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate?
The IUPAC name of methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate (CID 103577467) is methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate is COC(=O)c1ccc(N2CC(C)C(N)C2)c(F)c1F.
What is the InChIKey of methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate?
The InChIKey is LWRNJVHFFDDRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-7-5-17(6-9(7)16)10-4-3-8(13(18)19-2)11(14)12(10)15/h3-4,7,9H,5-6,16H2,1-2H3.
What are the key properties of methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate?
methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate has a molecular weight of 270.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate is sourced from PubChem (CID 103577467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).