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

C25H31FN2O2 — CID 144903187

IUPAC3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2C[C@@H]2c2ccccc2)(Cc2ccccc2F)CC1
InChIInChI=1S/C25H31FN2O2/c26-22-9-5-4-8-20(22)17-25(11-14-28(15-12-25)13-10-24(29)30)18-27-23-16-21(23)19-6-2-1-3-7-19/h1-9,21,23,27H,10-18H2,(H,29,30)/t21-,23-/m1/s1
InChIKeyPDEMKHUXNDQTBA-FYYLOGMGSA-N
MW410.53 g/mol
LogP4.07
Rot. Bonds9

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

3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 144903187) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID144903187
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2C[C@@H]2c2ccccc2)(Cc2ccccc2F)CC1
InChIInChI=1S/C25H31FN2O2/c26-22-9-5-4-8-20(22)17-25(11-14-28(15-12-25)13-10-24(29)30)18-27-23-16-21(23)19-6-2-1-3-7-19/h1-9,21,23,27H,10-18H2,(H,29,30)/t21-,23-/m1/s1
InChIKeyPDEMKHUXNDQTBA-FYYLOGMGSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
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
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
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
1-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155266125
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 144903187) is 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN[C@@H]2C[C@@H]2c2ccccc2)(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is PDEMKHUXNDQTBA-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H31FN2O2/c26-22-9-5-4-8-20(22)17-25(11-14-28(15-12-25)13-10-24(29)30)18-27-23-16-21(23)19-6-2-1-3-7-19/h1-9,21,23,27H,10-18H2,(H,29,30)/t21-,23-/m1/s1.
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 410.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 144903187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).