3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid

C30H40N2O4 — CID 123973392

IUPAC3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CNC2CC2c2ccccc2)(Cc2cccc(OC3CCOCC3)c2)CC1
InChIInChI=1S/C30H40N2O4/c33-29(34)9-14-32-15-12-30(13-16-32,22-31-28-20-27(28)24-6-2-1-3-7-24)21-23-5-4-8-26(19-23)36-25-10-17-35-18-11-25/h1-8,19,25,27-28,31H,9-18,20-22H2,(H,33,34)
InChIKeyXRXWOSOHOXSGMP-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.49
Rot. Bonds11

About 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 123973392) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID123973392
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CNC2CC2c2ccccc2)(Cc2cccc(OC3CCOCC3)c2)CC1
InChIInChI=1S/C30H40N2O4/c33-29(34)9-14-32-15-12-30(13-16-32,22-31-28-20-27(28)24-6-2-1-3-7-24)21-23-5-4-8-26(19-23)36-25-10-17-35-18-11-25/h1-8,19,25,27-28,31H,9-18,20-22H2,(H,33,34)
InChIKeyXRXWOSOHOXSGMP-UHFFFAOYSA-N
XLogP4.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302951
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
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302954
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-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302952
4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
3-[4-[(cyclopropylamino)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propanoic acid
CID 134405787
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
3-[4-[(4-fluoro-3-methylphenyl)methyl]-4-[[(2-methylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 123589360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid (CID 123973392) is 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CNC2CC2c2ccccc2)(Cc2cccc(OC3CCOCC3)c2)CC1.
What is the InChIKey of 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is XRXWOSOHOXSGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c33-29(34)9-14-32-15-12-30(13-16-32,22-31-28-20-27(28)24-6-2-1-3-7-24)21-23-5-4-8-26(19-23)36-25-10-17-35-18-11-25/h1-8,19,25,27-28,31H,9-18,20-22H2,(H,33,34).
What are the key properties of 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 492.66 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 123973392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).