methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate

C12H17NO5S — CID 81039312

IUPACmethyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H17NO5S/c1-17-12(14)11-9(4-5-18-11)7-13-8-10-3-2-6-19(10,15)16/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyYMJUYJYVSQPWQE-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.73
Rot. Bonds5

About methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate

methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate (PubChem CID 81039312) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
PubChem CID81039312
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H17NO5S/c1-17-12(14)11-9(4-5-18-11)7-13-8-10-3-2-6-19(10,15)16/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyYMJUYJYVSQPWQE-UHFFFAOYSA-N
XLogP0.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]furan-2-carboxylate
CID 43425240
methyl 3-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]furan-2-carboxylate
CID 105415506
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
methyl 3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylate
CID 43777897
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
CID 103237829
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
methyl 3-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]furan-2-carboxylate
CID 104928237
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate (CID 81039312) is methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNCC1CCCS1(=O)=O.
What is the InChIKey of methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate?
The InChIKey is YMJUYJYVSQPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-12(14)11-9(4-5-18-11)7-13-8-10-3-2-6-19(10,15)16/h4-5,10,13H,2-3,6-8H2,1H3.
What are the key properties of methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate?
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 81039312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).