methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate

C13H21NO3 — CID 787477

IUPACmethyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C(C)C)C(C)C)o1
InChIInChI=1S/C13H21NO3/c1-9(2)14(10(3)4)8-11-6-7-12(17-11)13(15)16-5/h6-7,9-10H,8H2,1-5H3
InChIKeyPZHBTHQXROMAKE-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.68
Rot. Bonds5

About methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate

methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate (PubChem CID 787477) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate
PubChem CID787477
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C(C)C)C(C)C)o1
InChIInChI=1S/C13H21NO3/c1-9(2)14(10(3)4)8-11-6-7-12(17-11)13(15)16-5/h6-7,9-10H,8H2,1-5H3
InChIKeyPZHBTHQXROMAKE-UHFFFAOYSA-N
XLogP2.68
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate (CID 787477) is methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(C(C)C)C(C)C)o1.
What is the InChIKey of methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate?
The InChIKey is PZHBTHQXROMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)14(10(3)4)8-11-6-7-12(17-11)13(15)16-5/h6-7,9-10H,8H2,1-5H3.
What are the key properties of methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate?
methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 787477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).