methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate

C14H23NO3S — CID 103923443

IUPACmethyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate
SMILESCCC(CC)(CNCc1ccoc1C(=O)OC)SC
InChIInChI=1S/C14H23NO3S/c1-5-14(6-2,19-4)10-15-9-11-7-8-18-12(11)13(16)17-3/h7-8,15H,5-6,9-10H2,1-4H3
InChIKeyITTFJJYJTXAAGB-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.08
Rot. Bonds8

About methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate

methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate (PubChem CID 103923443) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate
PubChem CID103923443
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Namemethyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate
SMILESCCC(CC)(CNCc1ccoc1C(=O)OC)SC
InChIInChI=1S/C14H23NO3S/c1-5-14(6-2,19-4)10-15-9-11-7-8-18-12(11)13(16)17-3/h7-8,15H,5-6,9-10H2,1-4H3
InChIKeyITTFJJYJTXAAGB-UHFFFAOYSA-N
XLogP3.08
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]furan-2-carboxylate
CID 43234477
methyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]furan-2-carboxylate
CID 103529404
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
methyl 3-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]furan-2-carboxylate
CID 63858594
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265333
methyl 3-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]furan-2-carboxylate
CID 104928237
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
methyl 3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylate
CID 43777897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate (CID 103923443) is methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate is CCC(CC)(CNCc1ccoc1C(=O)OC)SC.
What is the InChIKey of methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate?
The InChIKey is ITTFJJYJTXAAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-5-14(6-2,19-4)10-15-9-11-7-8-18-12(11)13(16)17-3/h7-8,15H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate?
methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate has a molecular weight of 285.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 103923443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).