methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate

C21H34N2O3 — CID 29152443

IUPACmethyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(C)c(OC)cc2C)CC[C@H]1N(C)C
InChIInChI=1S/C21H34N2O3/c1-15-12-20(25-5)16(2)11-18(15)14-23-10-9-19(22(3)4)17(13-23)7-8-21(24)26-6/h11-12,17,19H,7-10,13-14H2,1-6H3/t17-,19+/m0/s1
InChIKeyTUOYJDFNUVFIOC-PKOBYXMFSA-N
MW362.51 g/mol
LogP3.02
Rot. Bonds7

About methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate (PubChem CID 29152443) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
PubChem CID29152443
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Namemethyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(C)c(OC)cc2C)CC[C@H]1N(C)C
InChIInChI=1S/C21H34N2O3/c1-15-12-20(25-5)16(2)11-18(15)14-23-10-9-19(22(3)4)17(13-23)7-8-21(24)26-6/h11-12,17,19H,7-10,13-14H2,1-6H3/t17-,19+/m0/s1
InChIKeyTUOYJDFNUVFIOC-PKOBYXMFSA-N
XLogP3.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
CID 26354515
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
(3S,3aS,6aR)-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 154817638
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42538371
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
CID 72871275
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
2-[1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45235277
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate (CID 29152443) is methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cc(C)c(OC)cc2C)CC[C@H]1N(C)C.
What is the InChIKey of methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate?
The InChIKey is TUOYJDFNUVFIOC-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-15-12-20(25-5)16(2)11-18(15)14-23-10-9-19(22(3)4)17(13-23)7-8-21(24)26-6/h11-12,17,19H,7-10,13-14H2,1-6H3/t17-,19+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate has a molecular weight of 362.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 29152443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).