(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate

C32H36N2O3 — CID 134169268

IUPAC(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
SMILESO=C(OCC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)c1ccc(C2=CCNCC2)cc1
InChIInChI=1S/C32H36N2O3/c35-31(37-24-26-17-21-34(22-18-26)23-25-7-3-1-4-8-25)32(36,29-9-5-2-6-10-29)30-13-11-27(12-14-30)28-15-19-33-20-16-28/h1-15,26,33,36H,16-24H2/t32-/m0/s1
InChIKeyFTKRUWRBLIPECB-YTTGMZPUSA-N
MW496.65 g/mol
LogP4.75
Rot. Bonds8

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate (PubChem CID 134169268) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
PubChem CID134169268
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
SMILESO=C(OCC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)c1ccc(C2=CCNCC2)cc1
InChIInChI=1S/C32H36N2O3/c35-31(37-24-26-17-21-34(22-18-26)23-25-7-3-1-4-8-25)32(36,29-9-5-2-6-10-29)30-13-11-27(12-14-30)28-15-19-33-20-16-28/h1-15,26,33,36H,16-24H2/t32-/m0/s1
InChIKeyFTKRUWRBLIPECB-YTTGMZPUSA-N
XLogP4.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
CID 145136063
tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
CID 67160398
piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
CID 157100174
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
CID 71093394
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 167055124
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate
CID 144967805

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate (CID 134169268) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate is O=C(OCC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)c1ccc(C2=CCNCC2)cc1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate?
The InChIKey is FTKRUWRBLIPECB-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H36N2O3/c35-31(37-24-26-17-21-34(22-18-26)23-25-7-3-1-4-8-25)32(36,29-9-5-2-6-10-29)30-13-11-27(12-14-30)28-15-19-33-20-16-28/h1-15,26,33,36H,16-24H2/t32-/m0/s1.
What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate?
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate has a molecular weight of 496.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate is sourced from PubChem (CID 134169268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).