methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate

C17H25NO2 — CID 82969445

IUPACmethyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
SMILESCCC1(CC)CCN(Cc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO2/c1-4-17(5-2)10-11-18(13-17)12-14-8-6-7-9-15(14)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyRXTLIRCFPMXAMF-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate

methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 82969445) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
PubChem CID82969445
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
SMILESCCC1(CC)CCN(Cc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO2/c1-4-17(5-2)10-11-18(13-17)12-14-8-6-7-9-15(14)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyRXTLIRCFPMXAMF-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276
methyl 2-(azepan-1-ylmethyl)benzoate
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methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 112616380
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzoate
CID 82969504
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate (CID 82969445) is methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate is CCC1(CC)CCN(Cc2ccccc2C(=O)OC)C1.
What is the InChIKey of methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is RXTLIRCFPMXAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-17(5-2)10-11-18(13-17)12-14-8-6-7-9-15(14)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate?
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 82969445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).