3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

C24H30FN3O2 — CID 118302954

IUPAC3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cn2)CC1
InChIInChI=1S/C24H30FN3O2/c25-19-6-7-20(26-16-19)15-24(9-12-28(13-10-24)11-8-23(29)30)17-27-22-14-21(22)18-4-2-1-3-5-18/h1-7,16,21-22,27H,8-15,17H2,(H,29,30)/t21?,22-/m1/s1
InChIKeyOTRQVOOTPWOHSH-FOIFJWKZSA-N
MW411.52 g/mol
LogP3.47
Rot. Bonds9

About 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302954) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302954
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cn2)CC1
InChIInChI=1S/C24H30FN3O2/c25-19-6-7-20(26-16-19)15-24(9-12-28(13-10-24)11-8-23(29)30)17-27-22-14-21(22)18-4-2-1-3-5-18/h1-7,16,21-22,27H,8-15,17H2,(H,29,30)/t21?,22-/m1/s1
InChIKeyOTRQVOOTPWOHSH-FOIFJWKZSA-N
XLogP3.47
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-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-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187
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
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144903339
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-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 161315209
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
3-[4-[(cyclopropylamino)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propanoic acid
CID 134405787

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302954) is 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cn2)CC1.
What is the InChIKey of 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is OTRQVOOTPWOHSH-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H30FN3O2/c25-19-6-7-20(26-16-19)15-24(9-12-28(13-10-24)11-8-23(29)30)17-27-22-14-21(22)18-4-2-1-3-5-18/h1-7,16,21-22,27H,8-15,17H2,(H,29,30)/t21?,22-/m1/s1.
What are the key properties of 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 411.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).