methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate

C12H18N2O4 — CID 38561013

IUPACmethyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(CC(N)=O)C(C)C)o1
InChIInChI=1S/C12H18N2O4/c1-8(2)14(7-11(13)15)6-9-4-5-10(18-9)12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,13,15)
InChIKeyBOYVOKSFZKMGSF-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.76
Rot. Bonds6

About methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate

methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate (PubChem CID 38561013) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate
PubChem CID38561013
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(CC(N)=O)C(C)C)o1
InChIInChI=1S/C12H18N2O4/c1-8(2)14(7-11(13)15)6-9-4-5-10(18-9)12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,13,15)
InChIKeyBOYVOKSFZKMGSF-UHFFFAOYSA-N
XLogP0.76
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
CID 103102938
methyl 5-[[(3-methoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012653
methyl 5-[1-[(2-amino-2-oxoethyl)-cyclopentylamino]ethyl]furan-2-carboxylate
CID 79085101
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 54988874
methyl 5-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012233
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]furan-2-carbohydrazide
CID 55215009
methyl 5-[[bis(furan-2-ylmethyl)amino]methyl]furan-2-carboxylate
CID 24714243
methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 115908766
ethyl 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetate
CID 60965797
methyl 5-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]furan-2-carboxylate
CID 79661260
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
CID 62026456

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate (CID 38561013) is methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(CC(N)=O)C(C)C)o1.
What is the InChIKey of methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate?
The InChIKey is BOYVOKSFZKMGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)14(7-11(13)15)6-9-4-5-10(18-9)12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,13,15).
What are the key properties of methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate?
methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 38561013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).