4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C23H28N2O2 — CID 86278919

IUPAC4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m1/s1
InChIKeyLRULVYSBRWUVGR-YADHBBJMSA-N
MW364.49 g/mol
LogP3.74
Rot. Bonds7

About 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 86278919) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID86278919
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m1/s1
InChIKeyLRULVYSBRWUVGR-YADHBBJMSA-N
XLogP3.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 86278919) is 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is LRULVYSBRWUVGR-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m1/s1.
What are the key properties of 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 364.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 86278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).