2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid

C20H25FN2O3 — CID 122042846

IUPAC2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCc1c(F)cccc1-c1ccc(CN2CCC(N(C)CC(=O)O)CC2)o1
InChIInChI=1S/C20H25FN2O3/c1-14-17(4-3-5-18(14)21)19-7-6-16(26-19)12-23-10-8-15(9-11-23)22(2)13-20(24)25/h3-7,15H,8-13H2,1-2H3,(H,24,25)
InChIKeyROZWEXLNWRMATO-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.37
Rot. Bonds6

About 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 122042846) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID122042846
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCc1c(F)cccc1-c1ccc(CN2CCC(N(C)CC(=O)O)CC2)o1
InChIInChI=1S/C20H25FN2O3/c1-14-17(4-3-5-18(14)21)19-7-6-16(26-19)12-23-10-8-15(9-11-23)22(2)13-20(24)25/h3-7,15H,8-13H2,1-2H3,(H,24,25)
InChIKeyROZWEXLNWRMATO-UHFFFAOYSA-N
XLogP3.37
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[1-[[5-(4-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042886
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043322
2-[1-[[5-(2,6-difluorophenyl)furan-2-yl]methyl]piperidin-4-yl]acetamide
CID 75438634
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
N-[1-[[5-(2,6-difluorophenyl)furan-2-yl]methyl]piperidin-4-yl]ethanesulfonamide
CID 126801570
1-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781934
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
3-[5-(2-fluorophenyl)furan-2-yl]-1-[4-(N-methylanilino)piperidin-1-yl]propan-1-one
CID 56796258
(2S)-1-[[5-(2-fluorophenyl)furan-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038731

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid (CID 122042846) is 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid is Cc1c(F)cccc1-c1ccc(CN2CCC(N(C)CC(=O)O)CC2)o1.
What is the InChIKey of 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is ROZWEXLNWRMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-14-17(4-3-5-18(14)21)19-7-6-16(26-19)12-23-10-8-15(9-11-23)22(2)13-20(24)25/h3-7,15H,8-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 360.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122042846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).