methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate

C13H19NO3S — CID 113352461

IUPACmethyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC1CCC(SC)C1
InChIInChI=1S/C13H19NO3S/c1-16-13(15)12-9(5-6-17-12)8-14-10-3-4-11(7-10)18-2/h5-6,10-11,14H,3-4,7-8H2,1-2H3
InChIKeyDIARVPUVGBSTTN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.44
Rot. Bonds5

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

methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate (PubChem CID 113352461) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
PubChem CID113352461
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC1CCC(SC)C1
InChIInChI=1S/C13H19NO3S/c1-16-13(15)12-9(5-6-17-12)8-14-10-3-4-11(7-10)18-2/h5-6,10-11,14H,3-4,7-8H2,1-2H3
InChIKeyDIARVPUVGBSTTN-UHFFFAOYSA-N
XLogP2.44
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3-methylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43775479
methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate
CID 43792335
methyl 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 103965695
methyl 3-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]furan-2-carboxylate
CID 43769638
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122843
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701328
methyl 3-[[(2-tert-butylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43435730
methyl 3-[(1-cyclopropylethylamino)methyl]furan-2-carboxylate
CID 43776577
methyl 3-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]furan-2-carboxylate
CID 43792626
methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate
CID 103923019
4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 103953607

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate (CID 113352461) is methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNC1CCC(SC)C1.
What is the InChIKey of methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate?
The InChIKey is DIARVPUVGBSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-13(15)12-9(5-6-17-12)8-14-10-3-4-11(7-10)18-2/h5-6,10-11,14H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate?
methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 113352461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).