(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid

C37H41NO5 — CID 159832849

IUPAC(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OCc2ccccc2)cc1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H33NO2.C8H8O3/c1-23(21-30-18-16-25(17-19-30)20-24-8-4-2-5-9-24)29(31)27-12-14-28(15-13-27)32-22-26-10-6-3-7-11-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-15,23,25H,16-22H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m00/s1
InChIKeyNNRGGQRYCNLPAR-QZTMYUOUSA-N
MW579.74 g/mol
LogP6.84
Rot. Bonds11

About (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid

(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid (PubChem CID 159832849) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
PubChem CID159832849
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Name(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OCc2ccccc2)cc1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H33NO2.C8H8O3/c1-23(21-30-18-16-25(17-19-30)20-24-8-4-2-5-9-24)29(31)27-12-14-28(15-13-27)32-22-26-10-6-3-7-11-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-15,23,25H,16-22H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m00/s1
InChIKeyNNRGGQRYCNLPAR-QZTMYUOUSA-N
XLogP6.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
CID 142660542
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
2-methyl-1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612164
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 174298684
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid (CID 159832849) is (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid is C[C@@H](CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OCc2ccccc2)cc1.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?
The InChIKey is NNRGGQRYCNLPAR-QZTMYUOUSA-N. The full InChI is InChI=1S/C29H33NO2.C8H8O3/c1-23(21-30-18-16-25(17-19-30)20-24-8-4-2-5-9-24)29(31)27-12-14-28(15-13-27)32-22-26-10-6-3-7-11-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-15,23,25H,16-22H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m00/s1.
What are the key properties of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?
(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid has a molecular weight of 579.74 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 159832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).