methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate

C16H20N2O3 — CID 78900937

IUPACmethyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCCC2c2ccc[nH]2)oc1C
InChIInChI=1S/C16H20N2O3/c1-11-13(16(19)20-2)9-12(21-11)10-18-8-4-6-15(18)14-5-3-7-17-14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
InChIKeyLWRLKJBAGUWRFJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate (PubChem CID 78900937) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
PubChem CID78900937
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCCC2c2ccc[nH]2)oc1C
InChIInChI=1S/C16H20N2O3/c1-11-13(16(19)20-2)9-12(21-11)10-18-8-4-6-15(18)14-5-3-7-17-14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
InChIKeyLWRLKJBAGUWRFJ-UHFFFAOYSA-N
XLogP3.04
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate (CID 78900937) is methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1cc(CN2CCCC2c2ccc[nH]2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is LWRLKJBAGUWRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-13(16(19)20-2)9-12(21-11)10-18-8-4-6-15(18)14-5-3-7-17-14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 78900937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).