methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate

C12H17NO3 — CID 43775265

IUPACmethyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CCC2)o1
InChIInChI=1S/C12H17NO3/c1-15-12(14)11-6-5-10(16-11)8-13-7-9-3-2-4-9/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyDLRKCDBGMNTPTH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.96
Rot. Bonds5

About methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate

methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate (PubChem CID 43775265) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
PubChem CID43775265
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CCC2)o1
InChIInChI=1S/C12H17NO3/c1-15-12(14)11-6-5-10(16-11)8-13-7-9-3-2-4-9/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyDLRKCDBGMNTPTH-UHFFFAOYSA-N
XLogP1.96
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(3-ethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 64743370
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate
CID 115882141
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]furan-2-carboxylate
CID 65117203
methyl 5-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]furan-2-carboxylate
CID 65471978
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate (CID 43775265) is methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCC2CCC2)o1.
What is the InChIKey of methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate?
The InChIKey is DLRKCDBGMNTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-12(14)11-6-5-10(16-11)8-13-7-9-3-2-4-9/h5-6,9,13H,2-4,7-8H2,1H3.
What are the key properties of methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate?
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43775265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).