methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate

C16H23NO2 — CID 15212609

IUPACmethyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCCN1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(16(18)19-2)11-15-9-6-10-17(15)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
InChIKeySHKTXCVAVGMKTO-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate

methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate (PubChem CID 15212609) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
PubChem CID15212609
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCCN1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(16(18)19-2)11-15-9-6-10-17(15)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
InChIKeySHKTXCVAVGMKTO-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2-Dimethylpyrrolidin-1-ium-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride
CID 44362851
(R)-Methyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324787
(R)-Ethyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324789
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 22449911
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 5-[(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]pentanoate
CID 44354591
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate (CID 15212609) is methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate is COC(=O)C(C)CC1CCCN1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate?
The InChIKey is SHKTXCVAVGMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(16(18)19-2)11-15-9-6-10-17(15)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3.
What are the key properties of methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate?
methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate has a molecular weight of 261.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate is sourced from PubChem (CID 15212609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).