3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid

C24H29NO4 — CID 59730473

IUPAC3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-17-15-25(16-20(23(28)29)13-18-7-4-3-5-8-18)12-11-24(17,2)21-10-6-9-19(14-21)22(26)27/h3-10,14,17,20H,11-13,15-16H2,1-2H3,(H,26,27)(H,28,29)/t17-,20-,24+/m0/s1
InChIKeyCOSCEMKHMMOQSG-GERBCZOESA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds7

About 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid

3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid (PubChem CID 59730473) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
PubChem CID59730473
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-17-15-25(16-20(23(28)29)13-18-7-4-3-5-8-18)12-11-24(17,2)21-10-6-9-19(14-21)22(26)27/h3-10,14,17,20H,11-13,15-16H2,1-2H3,(H,26,27)(H,28,29)/t17-,20-,24+/m0/s1
InChIKeyCOSCEMKHMMOQSG-GERBCZOESA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid with MolForge

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Related Compounds

1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 88936028
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 59730481
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The IUPAC name of 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid (CID 59730473) is 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid is C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The InChIKey is COSCEMKHMMOQSG-GERBCZOESA-N. The full InChI is InChI=1S/C24H29NO4/c1-17-15-25(16-20(23(28)29)13-18-7-4-3-5-8-18)12-11-24(17,2)21-10-6-9-19(14-21)22(26)27/h3-10,14,17,20H,11-13,15-16H2,1-2H3,(H,26,27)(H,28,29)/t17-,20-,24+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 59730473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).