3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid

C21H31FN2O2 — CID 123589360

IUPAC3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCc1cc(CC2(CNC3CC3C)CCN(CCC(=O)O)CC2)ccc1F
InChIInChI=1S/C21H31FN2O2/c1-15-11-17(3-4-18(15)22)13-21(14-23-19-12-16(19)2)6-9-24(10-7-21)8-5-20(25)26/h3-4,11,16,19,23H,5-10,12-14H2,1-2H3,(H,25,26)
InChIKeyCZNYBBMZQNMXLK-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.23
Rot. Bonds8

About 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 123589360) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID123589360
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCc1cc(CC2(CNC3CC3C)CCN(CCC(=O)O)CC2)ccc1F
InChIInChI=1S/C21H31FN2O2/c1-15-11-17(3-4-18(15)22)13-21(14-23-19-12-16(19)2)6-9-24(10-7-21)8-5-20(25)26/h3-4,11,16,19,23H,5-10,12-14H2,1-2H3,(H,25,26)
InChIKeyCZNYBBMZQNMXLK-UHFFFAOYSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid (CID 123589360) is 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid is Cc1cc(CC2(CNC3CC3C)CCN(CCC(=O)O)CC2)ccc1F.
What is the InChIKey of 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is CZNYBBMZQNMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-15-11-17(3-4-18(15)22)13-21(14-23-19-12-16(19)2)6-9-24(10-7-21)8-5-20(25)26/h3-4,11,16,19,23H,5-10,12-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 362.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 123589360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).