phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate

C29H31NO3 — CID 141336056

IUPACphenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESC[C@H]1CN(CC(=Cc2ccccc2)C(=O)Oc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C29H31NO3/c1-22-20-30(17-16-29(22,2)25-12-9-13-26(31)19-25)21-24(18-23-10-5-3-6-11-23)28(32)33-27-14-7-4-8-15-27/h3-15,18-19,22,31H,16-17,20-21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVLKUNUNZHYFUFS-PZGXJGMVSA-N
MW441.57 g/mol
LogP5.68
Rot. Bonds6

About phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate

phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 141336056) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namephenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID141336056
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namephenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESC[C@H]1CN(CC(=Cc2ccccc2)C(=O)Oc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C29H31NO3/c1-22-20-30(17-16-29(22,2)25-12-9-13-26(31)19-25)21-24(18-23-10-5-3-6-11-23)28(32)33-27-14-7-4-8-15-27/h3-15,18-19,22,31H,16-17,20-21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVLKUNUNZHYFUFS-PZGXJGMVSA-N
XLogP5.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
CID 71529085
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride
CID 162119045
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 141336056) is phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate is C[C@H]1CN(CC(=Cc2ccccc2)C(=O)Oc2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is VLKUNUNZHYFUFS-PZGXJGMVSA-N. The full InChI is InChI=1S/C29H31NO3/c1-22-20-30(17-16-29(22,2)25-12-9-13-26(31)19-25)21-24(18-23-10-5-3-6-11-23)28(32)33-27-14-7-4-8-15-27/h3-15,18-19,22,31H,16-17,20-21H2,1-2H3/t22-,29+/m0/s1.
What are the key properties of phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate?
phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 441.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 141336056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).