methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate

C11H17NO3 — CID 744681

IUPACmethyl 5-[(tert-butylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)(C)C)o1
InChIInChI=1S/C11H17NO3/c1-11(2,3)12-7-8-5-6-9(15-8)10(13)14-4/h5-6,12H,7H2,1-4H3
InChIKeySRPJENHPLLVPEC-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.95
Rot. Bonds3

About methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate

methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate (PubChem CID 744681) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(tert-butylamino)methyl]furan-2-carboxylate
PubChem CID744681
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 5-[(tert-butylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)(C)C)o1
InChIInChI=1S/C11H17NO3/c1-11(2,3)12-7-8-5-6-9(15-8)10(13)14-4/h5-6,12H,7H2,1-4H3
InChIKeySRPJENHPLLVPEC-UHFFFAOYSA-N
XLogP1.95
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate (CID 744681) is methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(C)(C)C)o1.
What is the InChIKey of methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate?
The InChIKey is SRPJENHPLLVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)12-7-8-5-6-9(15-8)10(13)14-4/h5-6,12H,7H2,1-4H3.
What are the key properties of methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate?
methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(tert-butylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 744681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).