3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid

C28H35NO2 — CID 160736107

IUPAC3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CC[C@@H]3CC3c3ccccc3)CCN(CC3CC3)CC2)c1
InChIInChI=1S/C28H35NO2/c30-27(31)25-8-4-5-22(17-25)19-28(13-15-29(16-14-28)20-21-9-10-21)12-11-24-18-26(24)23-6-2-1-3-7-23/h1-8,17,21,24,26H,9-16,18-20H2,(H,30,31)/t24-,26?/m1/s1
InChIKeyRUYVFMLEAQLKPM-RMVMEJTISA-N
MW417.59 g/mol
LogP6.00
Rot. Bonds9

About 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid

3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 160736107) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID160736107
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CC[C@@H]3CC3c3ccccc3)CCN(CC3CC3)CC2)c1
InChIInChI=1S/C28H35NO2/c30-27(31)25-8-4-5-22(17-25)19-28(13-15-29(16-14-28)20-21-9-10-21)12-11-24-18-26(24)23-6-2-1-3-7-23/h1-8,17,21,24,26H,9-16,18-20H2,(H,30,31)/t24-,26?/m1/s1
InChIKeyRUYVFMLEAQLKPM-RMVMEJTISA-N
XLogP6.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
1-benzyl-4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidine-4-carboxylic acid
CID 149380196
1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 160617512
methyl 4-[[4-[(3-cyanophenyl)methyl]-4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 141462953
5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 148800033
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
CID 136583635
[4-benzyl-1-(piperidin-4-ylmethyl)piperidin-4-yl]methanol
CID 120858035
4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidine
CID 158054931
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
CID 118299329

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid (CID 160736107) is 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2(CC[C@@H]3CC3c3ccccc3)CCN(CC3CC3)CC2)c1.
What is the InChIKey of 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is RUYVFMLEAQLKPM-RMVMEJTISA-N. The full InChI is InChI=1S/C28H35NO2/c30-27(31)25-8-4-5-22(17-25)19-28(13-15-29(16-14-28)20-21-9-10-21)12-11-24-18-26(24)23-6-2-1-3-7-23/h1-8,17,21,24,26H,9-16,18-20H2,(H,30,31)/t24-,26?/m1/s1.
What are the key properties of 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid?
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 417.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 160736107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).