methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate

C17H24N2O2 — CID 62274393

IUPACmethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2C2CCCN2)cc1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)14-8-6-13(7-9-14)12-19-11-3-5-16(19)15-4-2-10-18-15/h6-9,15-16,18H,2-5,10-12H2,1H3
InChIKeyJZKSVMMQDWMYSF-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.19
Rot. Bonds4

About methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate

methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 62274393) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
PubChem CID62274393
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2C2CCCN2)cc1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)14-8-6-13(7-9-14)12-19-11-3-5-16(19)15-4-2-10-18-15/h6-9,15-16,18H,2-5,10-12H2,1H3
InChIKeyJZKSVMMQDWMYSF-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
1-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273875
1-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256920
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
CID 10450941
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 62274944
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate (CID 62274393) is methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC2C2CCCN2)cc1.
What is the InChIKey of methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is JZKSVMMQDWMYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-17(20)14-8-6-13(7-9-14)12-19-11-3-5-16(19)15-4-2-10-18-15/h6-9,15-16,18H,2-5,10-12H2,1H3.
What are the key properties of methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate?
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 288.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 62274393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).