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

C15H22N2O2 — CID 82969270

IUPACmethyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(N(C)C)C1
InChIInChI=1S/C15H22N2O2/c1-16(2)13-8-9-17(11-13)10-12-6-4-5-7-14(12)15(18)19-3/h4-7,13H,8-11H2,1-3H3
InChIKeyNMFBVLGRJLBCDB-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.61
Rot. Bonds4

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

methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 82969270) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
PubChem CID82969270
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(N(C)C)C1
InChIInChI=1S/C15H22N2O2/c1-16(2)13-8-9-17(11-13)10-12-6-4-5-7-14(12)15(18)19-3/h4-7,13H,8-11H2,1-3H3
InChIKeyNMFBVLGRJLBCDB-UHFFFAOYSA-N
XLogP1.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzoate
CID 146418738
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 55158359
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
1-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63167084
methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
CID 82958535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate (CID 82969270) is methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCC(N(C)C)C1.
What is the InChIKey of methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is NMFBVLGRJLBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16(2)13-8-9-17(11-13)10-12-6-4-5-7-14(12)15(18)19-3/h4-7,13H,8-11H2,1-3H3.
What are the key properties of methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 262.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 82969270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).