methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate

C12H18N2O3 — CID 55030851

IUPACmethyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCC(CN)C1
InChIInChI=1S/C12H18N2O3/c1-16-12(15)10-3-5-17-11(10)8-14-4-2-9(6-13)7-14/h3,5,9H,2,4,6-8,13H2,1H3
InChIKeyLODRDPFVWKOFBX-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate

methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate (PubChem CID 55030851) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
PubChem CID55030851
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCC(CN)C1
InChIInChI=1S/C12H18N2O3/c1-16-12(15)10-3-5-17-11(10)8-14-4-2-9(6-13)7-14/h3,5,9H,2,4,6-8,13H2,1H3
InChIKeyLODRDPFVWKOFBX-UHFFFAOYSA-N
XLogP0.85
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 55167904
methyl (3S)-1-[(3-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 79038546
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
methyl 2-[(4-benzoylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 18150309
methyl 2-[(2-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 51075350
ethyl 2-[(3-hydroxypiperidin-1-yl)methyl]furan-3-carboxylate
CID 51072760
methyl 2-[[3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]methyl]furan-3-carboxylate
CID 55816186
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 5-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62063570
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate (CID 55030851) is methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN1CCC(CN)C1.
What is the InChIKey of methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is LODRDPFVWKOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-12(15)10-3-5-17-11(10)8-14-4-2-9(6-13)7-14/h3,5,9H,2,4,6-8,13H2,1H3.
What are the key properties of methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 55030851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).