methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate

C23H29NO2 — CID 78324787

IUPACmethyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-7-12-22(13-8-20)21-10-5-19(6-11-21)9-14-23(25)26-2/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3/t18-/m1/s1
InChIKeyAAZRUJBRNBEHMO-GOSISDBHSA-N
MW351.49 g/mol
LogP4.49
Rot. Bonds7

About methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate

methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate (PubChem CID 78324787) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate
PubChem CID78324787
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namemethyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-7-12-22(13-8-20)21-10-5-19(6-11-21)9-14-23(25)26-2/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3/t18-/m1/s1
InChIKeyAAZRUJBRNBEHMO-GOSISDBHSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate (CID 78324787) is methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate is COC(=O)CCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate?
The InChIKey is AAZRUJBRNBEHMO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-7-12-22(13-8-20)21-10-5-19(6-11-21)9-14-23(25)26-2/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate?
methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate has a molecular weight of 351.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 78324787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).