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

C23H27BrN2O2 — CID 66571188

IUPAC4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H27BrN2O2/c24-20-7-5-18(6-8-20)21-13-22(21)25-14-16-9-11-26(12-10-16)15-17-1-3-19(4-2-17)23(27)28/h1-8,16,21-22,25H,9-15H2,(H,27,28)/t21-,22+/m0/s1
InChIKeyKZAIDEJWSUFKDV-FCHUYYIVSA-N
MW443.39 g/mol
LogP4.51
Rot. Bonds7

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

4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 66571188) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID66571188
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Name4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H27BrN2O2/c24-20-7-5-18(6-8-20)21-13-22(21)25-14-16-9-11-26(12-10-16)15-17-1-3-19(4-2-17)23(27)28/h1-8,16,21-22,25H,9-15H2,(H,27,28)/t21-,22+/m0/s1
InChIKeyKZAIDEJWSUFKDV-FCHUYYIVSA-N
XLogP4.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 66571188) is 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is KZAIDEJWSUFKDV-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c24-20-7-5-18(6-8-20)21-13-22(21)25-14-16-9-11-26(12-10-16)15-17-1-3-19(4-2-17)23(27)28/h1-8,16,21-22,25H,9-15H2,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 443.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 66571188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).