methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate

C15H21FN2O2 — CID 62655832

IUPACmethyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC2CCN(C)CC2)c1
InChIInChI=1S/C15H21FN2O2/c1-18-7-5-11(6-8-18)10-17-14-9-12(15(19)20-2)3-4-13(14)16/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyGKDWRRRFJDDATA-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.37
Rot. Bonds4

About methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate

methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate (PubChem CID 62655832) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
PubChem CID62655832
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Namemethyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC2CCN(C)CC2)c1
InChIInChI=1S/C15H21FN2O2/c1-18-7-5-11(6-8-18)10-17-14-9-12(15(19)20-2)3-4-13(14)16/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyGKDWRRRFJDDATA-UHFFFAOYSA-N
XLogP2.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62654527
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
methyl 3-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 86922278
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
CID 43052619

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate (CID 62655832) is methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate is COC(=O)c1ccc(F)c(NCC2CCN(C)CC2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The InChIKey is GKDWRRRFJDDATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-18-7-5-11(6-8-18)10-17-14-9-12(15(19)20-2)3-4-13(14)16/h3-4,9,11,17H,5-8,10H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate?
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate has a molecular weight of 280.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate is sourced from PubChem (CID 62655832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).