ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate

C27H34N2O4 — CID 71529085

IUPACethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C27H34N2O4/c1-4-33-25(31)17-28-26(32)22(15-21-9-6-5-7-10-21)19-29-14-13-27(3,20(2)18-29)23-11-8-12-24(30)16-23/h5-12,15-16,20,30H,4,13-14,17-19H2,1-3H3,(H,28,32)/b22-15+/t20-,27+/m0/s1
InChIKeyPQAQGAQXIGQLCK-AWNSUQBPSA-N
MW450.58 g/mol
LogP3.75
Rot. Bonds8

About ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate

ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 71529085) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
PubChem CID71529085
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nameethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C27H34N2O4/c1-4-33-25(31)17-28-26(32)22(15-21-9-6-5-7-10-21)19-29-14-13-27(3,20(2)18-29)23-11-8-12-24(30)16-23/h5-12,15-16,20,30H,4,13-14,17-19H2,1-3H3,(H,28,32)/b22-15+/t20-,27+/m0/s1
InChIKeyPQAQGAQXIGQLCK-AWNSUQBPSA-N
XLogP3.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate with MolForge

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Related Compounds

phenyl 2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 141336056
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 5-[[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-5-methylhexan-3-yl]amino]-5-oxopentanoate
CID 57184815
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
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,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate (CID 71529085) is ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is PQAQGAQXIGQLCK-AWNSUQBPSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-33-25(31)17-28-26(32)22(15-21-9-6-5-7-10-21)19-29-14-13-27(3,20(2)18-29)23-11-8-12-24(30)16-23/h5-12,15-16,20,30H,4,13-14,17-19H2,1-3H3,(H,28,32)/b22-15+/t20-,27+/m0/s1.
What are the key properties of ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate?
ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 450.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 71529085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).