methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate

C15H20F2N2O2 — CID 79835271

IUPACmethyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CCCCC2C(C)N)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-9(18)11-5-3-4-8-19(11)12-7-6-10(15(20)21-2)13(16)14(12)17/h6-7,9,11H,3-5,8,18H2,1-2H3
InChIKeyHWASUTUXAGAGCQ-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.46
Rot. Bonds3

About methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate

methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate (PubChem CID 79835271) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
PubChem CID79835271
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CCCCC2C(C)N)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-9(18)11-5-3-4-8-19(11)12-7-6-10(15(20)21-2)13(16)14(12)17/h6-7,9,11H,3-5,8,18H2,1-2H3
InChIKeyHWASUTUXAGAGCQ-UHFFFAOYSA-N
XLogP2.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
CID 103577467
[2-(1-aminoethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone;hydrochloride
CID 119437459
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457
1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
2-[2-(1-aminoethyl)piperidin-1-yl]benzenesulfonamide
CID 55167629
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate (CID 79835271) is methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate is COC(=O)c1ccc(N2CCCCC2C(C)N)c(F)c1F.
What is the InChIKey of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The InChIKey is HWASUTUXAGAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-9(18)11-5-3-4-8-19(11)12-7-6-10(15(20)21-2)13(16)14(12)17/h6-7,9,11H,3-5,8,18H2,1-2H3.
What are the key properties of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate has a molecular weight of 298.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate is sourced from PubChem (CID 79835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).