methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate

C13H19NO4 — CID 62014550

IUPACmethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCCC2CO)cc1C
InChIInChI=1S/C13H19NO4/c1-9-6-11(18-12(9)13(16)17-2)7-14-5-3-4-10(14)8-15/h6,10,15H,3-5,7-8H2,1-2H3
InChIKeyNHZNBOSKHZMYMW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.33
Rot. Bonds4

About methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate

methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate (PubChem CID 62014550) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
PubChem CID62014550
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCCC2CO)cc1C
InChIInChI=1S/C13H19NO4/c1-9-6-11(18-12(9)13(16)17-2)7-14-5-3-4-10(14)8-15/h6,10,15H,3-5,7-8H2,1-2H3
InChIKeyNHZNBOSKHZMYMW-UHFFFAOYSA-N
XLogP1.33
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717
methyl 5-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62355956
5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
CID 43162328
methyl 5-[[(3S)-3-(methanesulfonamido)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 94032684
methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate
CID 115314384
methyl 5-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62063570
methyl 5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 47293816
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 5-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 71942284
[(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62734794
methyl 5-[[2-[2-(methanesulfonamido)ethyl]piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78899376

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate (CID 62014550) is methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN2CCCC2CO)cc1C.
What is the InChIKey of methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate?
The InChIKey is NHZNBOSKHZMYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-6-11(18-12(9)13(16)17-2)7-14-5-3-4-10(14)8-15/h6,10,15H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate?
methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 62014550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).