methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate

C14H21NO3S — CID 80725751

IUPACmethyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNCC2(C)CCCS2)oc1C
InChIInChI=1S/C14H21NO3S/c1-10-12(13(16)17-3)7-11(18-10)8-15-9-14(2)5-4-6-19-14/h7,15H,4-6,8-9H2,1-3H3
InChIKeyBIRUDXKSIAEDHR-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate (PubChem CID 80725751) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate
PubChem CID80725751
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNCC2(C)CCCS2)oc1C
InChIInChI=1S/C14H21NO3S/c1-10-12(13(16)17-3)7-11(18-10)8-15-9-14(2)5-4-6-19-14/h7,15H,4-6,8-9H2,1-3H3
InChIKeyBIRUDXKSIAEDHR-UHFFFAOYSA-N
XLogP2.75
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-2-methylfuran-3-carboxylate
CID 115358697
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 64929855
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 2-methyl-5-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]furan-3-carboxylate
CID 55171103
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 2-methyl-5-[[(3-methylpyrrolidin-3-yl)amino]methyl]furan-3-carboxylate
CID 107424626
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]furan-3-carboxylate
CID 54932235

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate (CID 80725751) is methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate is COC(=O)c1cc(CNCC2(C)CCCS2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate?
The InChIKey is BIRUDXKSIAEDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-12(13(16)17-3)7-11(18-10)8-15-9-14(2)5-4-6-19-14/h7,15H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 80725751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).