methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate

C14H19FN2O2 — CID 81466913

IUPACmethyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CC(C)N(C)C2)c1
InChIInChI=1S/C14H19FN2O2/c1-9-6-11(8-17(9)2)16-13-7-10(14(18)19-3)4-5-12(13)15/h4-5,7,9,11,16H,6,8H2,1-3H3
InChIKeyAUTZXHQOVMDWRB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.12
Rot. Bonds3

About methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate

methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate (PubChem CID 81466913) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
PubChem CID81466913
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namemethyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CC(C)N(C)C2)c1
InChIInChI=1S/C14H19FN2O2/c1-9-6-11(8-17(9)2)16-13-7-10(14(18)19-3)4-5-12(13)15/h4-5,7,9,11,16H,6,8H2,1-3H3
InChIKeyAUTZXHQOVMDWRB-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2,4-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 102852892
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
1,5-dimethyl-N-(2,3,5-trifluorophenyl)pyrrolidin-3-amine
CID 81465856
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
CID 65084484
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
N-(2,4-dimethoxyphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81467101
2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82014852
methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate
CID 79947760
methyl 3-[[2-(cyclopentylamino)acetyl]amino]-4-fluorobenzoate
CID 60848172
methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 82795806

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate (CID 81466913) is methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC2CC(C)N(C)C2)c1.
What is the InChIKey of methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate?
The InChIKey is AUTZXHQOVMDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-9-6-11(8-17(9)2)16-13-7-10(14(18)19-3)4-5-12(13)15/h4-5,7,9,11,16H,6,8H2,1-3H3.
What are the key properties of methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate?
methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate has a molecular weight of 266.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate is sourced from PubChem (CID 81466913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).