methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate

C12H18N2O4 — CID 103102938

IUPACmethyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
SMILESCCN(CC(N)=O)C(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H18N2O4/c1-4-14(7-11(13)15)8(2)9-5-6-10(18-9)12(16)17-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15)
InChIKeyQRDDCDDQWPKJCO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.93
Rot. Bonds6

About methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate (PubChem CID 103102938) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
PubChem CID103102938
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
SMILESCCN(CC(N)=O)C(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H18N2O4/c1-4-14(7-11(13)15)8(2)9-5-6-10(18-9)12(16)17-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15)
InChIKeyQRDDCDDQWPKJCO-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995
methyl 5-[1-[[2-(methylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79090923
methyl 5-[1-[(2-amino-2-oxoethyl)-cyclopentylamino]ethyl]furan-2-carboxylate
CID 79085101
methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate
CID 38561013
methyl 5-[1-[cyclobutylmethyl(ethyl)amino]ethyl]furan-2-carboxylate
CID 107399553
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
CID 126477205
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[methyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]furan-2-carboxylate
CID 79084264
methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
CID 79084990

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate (CID 103102938) is methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate is CCN(CC(N)=O)C(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate?
The InChIKey is QRDDCDDQWPKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-14(7-11(13)15)8(2)9-5-6-10(18-9)12(16)17-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15).
What are the key properties of methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 103102938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).