methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate

C14H21NO3 — CID 115908711

IUPACmethyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(C)C2CCC2)oc1C
InChIInChI=1S/C14H21NO3/c1-9(11-5-4-6-11)15-8-12-7-13(10(2)18-12)14(16)17-3/h7,9,11,15H,4-6,8H2,1-3H3
InChIKeyXRSZFDHAMKUSMD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.65
Rot. Bonds5

About methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 115908711) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
PubChem CID115908711
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(C)C2CCC2)oc1C
InChIInChI=1S/C14H21NO3/c1-9(11-5-4-6-11)15-8-12-7-13(10(2)18-12)14(16)17-3/h7,9,11,15H,4-6,8H2,1-3H3
InChIKeyXRSZFDHAMKUSMD-UHFFFAOYSA-N
XLogP2.65
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2362895
2-Methyl-5-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 586928
5-[(Diethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 1857693
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-pentanedioic acid dimethyl ester
CID 2955618
Methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate hydrochloride
CID 43810610
Methyl 2-[[benzyl(methyl)amino]methyl]furan-3-carboxylate
CID 47018644
Methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]furan-3-carboxylate
CID 47018647
5-Methyl-2-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
CID 1072911
5-Diethylaminomethyl-furan-3-carboxylic acid
CID 2317134
Methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride
CID 16285960
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-methyl-pentanoic acid
CID 2887715
({3-[(Acetyloxy)methyl]furan-2-YL}methyl)trimethylazanium
CID 3550683

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate (CID 115908711) is methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(C)C2CCC2)oc1C.
What is the InChIKey of methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XRSZFDHAMKUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(11-5-4-6-11)15-8-12-7-13(10(2)18-12)14(16)17-3/h7,9,11,15H,4-6,8H2,1-3H3.
What are the key properties of methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 115908711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).