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

C15H20F2N2O2 — CID 79835282

IUPACmethyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CCCC(CCN)C2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-2-3-10(9-19)6-7-18/h4-5,10H,2-3,6-9,18H2,1H3
InChIKeyPKQKVTWWSQLTPR-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.32
Rot. Bonds4

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

methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate (PubChem CID 79835282) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
PubChem CID79835282
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CCCC(CCN)C2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-2-3-10(9-19)6-7-18/h4-5,10H,2-3,6-9,18H2,1H3
InChIKeyPKQKVTWWSQLTPR-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 79841663
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
CID 103577467
[2,3-difluoro-4-[3-(methoxymethyl)piperidin-1-yl]phenyl]methanamine
CID 107933095
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
2-[3-(2-aminoethyl)piperidin-1-yl]-4-(2-amino-2-oxoethyl)benzamide
CID 68854613
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835271
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate (CID 79835282) is methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate is COC(=O)c1ccc(N2CCCC(CCN)C2)c(F)c1F.
What is the InChIKey of methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
The InChIKey is PKQKVTWWSQLTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-2-3-10(9-19)6-7-18/h4-5,10H,2-3,6-9,18H2,1H3.
What are the key properties of methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate?
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate has a molecular weight of 298.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate is sourced from PubChem (CID 79835282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).