3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid

C23H29N3O3 — CID 72857032

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
SMILESCN(C)[C@H]1CCN(C(=O)Nc2ccccc2-c2ccccc2)C[C@H]1CCC(=O)O
InChIInChI=1S/C23H29N3O3/c1-25(2)21-14-15-26(16-18(21)12-13-22(27)28)23(29)24-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,18,21H,12-16H2,1-2H3,(H,24,29)(H,27,28)/t18-,21+/m1/s1
InChIKeyACFLKRKIHIISEG-NQIIRXRSSA-N
MW395.50 g/mol
LogP4.00
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid (PubChem CID 72857032) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
PubChem CID72857032
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
SMILESCN(C)[C@H]1CCN(C(=O)Nc2ccccc2-c2ccccc2)C[C@H]1CCC(=O)O
InChIInChI=1S/C23H29N3O3/c1-25(2)21-14-15-26(16-18(21)12-13-22(27)28)23(29)24-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,18,21H,12-16H2,1-2H3,(H,24,29)(H,27,28)/t18-,21+/m1/s1
InChIKeyACFLKRKIHIISEG-NQIIRXRSSA-N
XLogP4.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133117449
(3R)-3-phenyl-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 1433497
2,6-dimethyl-N-(2-phenylphenyl)morpholine-4-carboxamide
CID 23604703
1-(dimethylsulfamoyl)-N-(2-phenylphenyl)piperidine-4-carboxamide
CID 41455218
(3R)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338002
(3S)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338001
(1S,5R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 74232773
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 43815944
3-[cycloheptyl(methyl)amino]-N-(2-phenylphenyl)propanamide
CID 55482831
3-amino-N-(2-methyl-3-phenylphenyl)piperidine-1-carboxamide
CID 135146828
(2S)-2-(2-acetamidoethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 95728140
3-[(3R)-3-methylpiperidin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30099813

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid (CID 72857032) is 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid is CN(C)[C@H]1CCN(C(=O)Nc2ccccc2-c2ccccc2)C[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The InChIKey is ACFLKRKIHIISEG-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(2)21-14-15-26(16-18(21)12-13-22(27)28)23(29)24-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,18,21H,12-16H2,1-2H3,(H,24,29)(H,27,28)/t18-,21+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72857032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).