methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate

C25H34N2O2 — CID 26354515

IUPACmethyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(CC(c2ccccc2)c2ccccc2)CC[C@H]1N(C)C
InChIInChI=1S/C25H34N2O2/c1-26(2)24-16-17-27(18-22(24)14-15-25(28)29-3)19-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3/t22-,24+/m0/s1
InChIKeyIJSYVHHGDCWUMF-LADGPHEKSA-N
MW394.56 g/mol
LogP4.02
Rot. Bonds8

About methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate (PubChem CID 26354515) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
PubChem CID26354515
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Namemethyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(CC(c2ccccc2)c2ccccc2)CC[C@H]1N(C)C
InChIInChI=1S/C25H34N2O2/c1-26(2)24-16-17-27(18-22(24)14-15-25(28)29-3)19-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3/t22-,24+/m0/s1
InChIKeyIJSYVHHGDCWUMF-LADGPHEKSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
CID 29152443
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
CID 81452459
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
1-(2,2-diphenylethyl)-3-methylpyrrolidine
CID 22949855
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694
(3R)-1-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 26458129
(3S)-1-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 26458131
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
CID 42382097
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate (CID 26354515) is methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(CC(c2ccccc2)c2ccccc2)CC[C@H]1N(C)C.
What is the InChIKey of methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate?
The InChIKey is IJSYVHHGDCWUMF-LADGPHEKSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-26(2)24-16-17-27(18-22(24)14-15-25(28)29-3)19-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate has a molecular weight of 394.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate is sourced from PubChem (CID 26354515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).