[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

C34H51NO4 — CID 10256696

IUPAC[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3/t30-,32-/m1/s1
InChIKeyZVCROHONSVCKKH-XLJNKUFUSA-N
MW537.79 g/mol
LogP7.79
Rot. Bonds19

About [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (PubChem CID 10256696) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
PubChem CID10256696
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3/t30-,32-/m1/s1
InChIKeyZVCROHONSVCKKH-XLJNKUFUSA-N
XLogP7.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
CID 10668211
7-((S)-2-(3-hydroxy-4-(3-phenoxyphenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10275911
R-96544 hydrochloride
CID 16759150
methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 46904723
[4-[(Z)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] decanoate
CID 127033896
2-[(2R)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}pyrrolidin-2-yl]acetic acid
CID 9827510
5-[2-[2-[2-(3-Methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 19423849
1-alpha-H,5-alpha-H-Tropan-3-beta-ol, m-methoxyphenylacetate, hydrochloride
CID 205804
Pyrrolidinium, 1-cyclohexyl-3-hydroxy-1-methyl-, bromide, xanthene-9-carboxylate
CID 24845531
2-(1-Methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate
CID 24847688
methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 46904724
4-((1-(3-(3-(4-fluorophenoxy)phenyl)propanoyl)pyrrolidin-3-yl)oxy)-6-methyl-2H-pyran-2-one
CID 76151385

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (CID 10256696) is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.
What is the SMILES notation for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The canonical SMILES for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC)c2)N(C)C1.
What is the InChIKey of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The InChIKey is ZVCROHONSVCKKH-XLJNKUFUSA-N. The full InChI is InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3/t30-,32-/m1/s1.
What are the key properties of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate has a molecular weight of 537.79 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is sourced from PubChem (CID 10256696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).