ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate

C13H20N2O4 — CID 120962633

IUPACethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNCC2CNCC2O)o1
InChIInChI=1S/C13H20N2O4/c1-2-18-13(17)12-4-3-10(19-12)7-14-5-9-6-15-8-11(9)16/h3-4,9,11,14-16H,2,5-8H2,1H3
InChIKeyXZZSTQSERYUNTN-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.13
Rot. Bonds6

About ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate

ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate (PubChem CID 120962633) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate
PubChem CID120962633
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNCC2CNCC2O)o1
InChIInChI=1S/C13H20N2O4/c1-2-18-13(17)12-4-3-10(19-12)7-14-5-9-6-15-8-11(9)16/h3-4,9,11,14-16H,2,5-8H2,1H3
InChIKeyXZZSTQSERYUNTN-UHFFFAOYSA-N
XLogP0.13
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

5-(Hydroxymethyl-2-furoyl)glycine
CID 6537488
C18H24ClNO6
CID 2947006
Methyl 5-[(diallylamino)methyl]-2-furoate
CID 744605
5-(Sec-butylamino-methyl)-furan-2-carboxylic acid methyl ester
CID 2901182
Furan-2-carboxylic acid 1-[(furan-2-ylmethyl)-carbamoyl]-2-methyl-propyl ester
CID 651361
Methyl 5-((sec-butylamino)methyl)furan-2-carboxylate
CID 587501
5-((((Tert-butoxy)carbonyl)amino)methyl)furan-2-carboxylic acid
CID 22099255
Dimethyl 5,5'-[(tert-butylimino)dimethanediyl]difuran-2-carboxylate
CID 975269
Ethyl 5-[[3-methyl-3-(propylcarbamoyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 49792779
Methyl 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3-methylfuran-2-carboxylate
CID 53545163
methyl 5-[({[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]acetyl}amino)methyl]-2-furoate
CID 70714362
Methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate
CID 744681

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate (CID 120962633) is ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNCC2CNCC2O)o1.
What is the InChIKey of ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate?
The InChIKey is XZZSTQSERYUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-18-13(17)12-4-3-10(19-12)7-14-5-9-6-15-8-11(9)16/h3-4,9,11,14-16H,2,5-8H2,1H3.
What are the key properties of ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate?
ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 120962633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).