methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate

C14H20N2O2 — CID 62062528

IUPACmethyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(CN)C2)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)13-4-2-3-11(7-13)9-16-6-5-12(8-15)10-16/h2-4,7,12H,5-6,8-10,15H2,1H3
InChIKeyJYKLUUVKOKPREA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.25
Rot. Bonds4

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

methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 62062528) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID62062528
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(CN)C2)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)13-4-2-3-11(7-13)9-16-6-5-12(8-15)10-16/h2-4,7,12H,5-6,8-10,15H2,1H3
InChIKeyJYKLUUVKOKPREA-UHFFFAOYSA-N
XLogP1.25
TPSA55.56 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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358789
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 136589010
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 114801981
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate (CID 62062528) is methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC(CN)C2)c1.
What is the InChIKey of methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is JYKLUUVKOKPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-14(17)13-4-2-3-11(7-13)9-16-6-5-12(8-15)10-16/h2-4,7,12H,5-6,8-10,15H2,1H3.
What are the key properties of methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 248.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 62062528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).