methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate

C20H23NO3 — CID 56906374

IUPACmethyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C20H23NO3/c1-23-18-9-4-7-16(13-18)19-10-5-11-21(19)14-15-6-3-8-17(12-15)20(22)24-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3
InChIKeyLUSFVAIUDDLUNV-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate

methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 56906374) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID56906374
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C20H23NO3/c1-23-18-9-4-7-16(13-18)19-10-5-11-21(19)14-15-6-3-8-17(12-15)20(22)24-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3
InChIKeyLUSFVAIUDDLUNV-UHFFFAOYSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
3-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]benzamide
CID 136576676
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
methyl 4-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 95720331
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 41415182
methyl 1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 51470159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate (CID 56906374) is methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCCC2c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is LUSFVAIUDDLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-18-9-4-7-16(13-18)19-10-5-11-21(19)14-15-6-3-8-17(12-15)20(22)24-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3.
What are the key properties of methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 56906374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).