methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate

C14H20N2O2 — CID 117028824

IUPACmethyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CC1CCNC1
InChIInChI=1S/C14H20N2O2/c1-16(10-11-7-8-15-9-11)13-6-4-3-5-12(13)14(17)18-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyTYRYWUBFAIQCAE-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate

methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate (PubChem CID 117028824) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
PubChem CID117028824
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CC1CCNC1
InChIInChI=1S/C14H20N2O2/c1-16(10-11-7-8-15-9-11)13-6-4-3-5-12(13)14(17)18-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyTYRYWUBFAIQCAE-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
CID 86320528
methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate
CID 70202731
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 3-[methyl(piperidin-3-ylmethyl)amino]benzoate
CID 117028837
methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119977382
methyl 2-(piperidin-3-ylmethoxymethyl)benzoate;hydrochloride
CID 56831193
2-[cyclopentylmethyl(methyl)amino]benzoic acid
CID 63632821
methyl 2-[(3R)-pyrrolidin-3-yl]oxybenzoate
CID 86322513
2-methoxy-N-methyl-4-propan-2-yl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208694
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
2-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 61446190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate?
The IUPAC name of methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate (CID 117028824) is methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate is COC(=O)c1ccccc1N(C)CC1CCNC1.
What is the InChIKey of methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate?
The InChIKey is TYRYWUBFAIQCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16(10-11-7-8-15-9-11)13-6-4-3-5-12(13)14(17)18-2/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate?
methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate has a molecular weight of 248.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 117028824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).