3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

C26H31N3O3 — CID 118302952

IUPAC3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESN#Cc1ccccc1OCC1(CN[C@@H]2CC2c2ccccc2)CCN(CCC(=O)O)CC1
InChIInChI=1S/C26H31N3O3/c27-17-21-8-4-5-9-24(21)32-19-26(11-14-29(15-12-26)13-10-25(30)31)18-28-23-16-22(23)20-6-2-1-3-7-20/h1-9,22-23,28H,10-16,18-19H2,(H,30,31)/t22?,23-/m1/s1
InChIKeyAGTBDKQFMGHIAU-OZAIVSQSSA-N
MW433.55 g/mol
LogP3.64
Rot. Bonds10

About 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302952) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302952
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESN#Cc1ccccc1OCC1(CN[C@@H]2CC2c2ccccc2)CCN(CCC(=O)O)CC1
InChIInChI=1S/C26H31N3O3/c27-17-21-8-4-5-9-24(21)32-19-26(11-14-29(15-12-26)13-10-25(30)31)18-28-23-16-22(23)20-6-2-1-3-7-20/h1-9,22-23,28H,10-16,18-19H2,(H,30,31)/t22?,23-/m1/s1
InChIKeyAGTBDKQFMGHIAU-OZAIVSQSSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302954
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118302888
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118290274
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302951
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 123973392
[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 118290857
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302952) is 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is N#Cc1ccccc1OCC1(CN[C@@H]2CC2c2ccccc2)CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is AGTBDKQFMGHIAU-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H31N3O3/c27-17-21-8-4-5-9-24(21)32-19-26(11-14-29(15-12-26)13-10-25(30)31)18-28-23-16-22(23)20-6-2-1-3-7-20/h1-9,22-23,28H,10-16,18-19H2,(H,30,31)/t22?,23-/m1/s1.
What are the key properties of 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).