methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate

C13H19NO3S — CID 107782150

IUPACmethyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
SMILESCNC(CSc1ccoc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C13H19NO3S/c1-9-11(6-7-17-9)18-8-13(14-2,10-4-5-10)12(15)16-3/h6-7,10,14H,4-5,8H2,1-3H3
InChIKeyWOQBUFYDCAQWKV-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.22
Rot. Bonds6

About methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate

methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate (PubChem CID 107782150) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
PubChem CID107782150
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
SMILESCNC(CSc1ccoc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C13H19NO3S/c1-9-11(6-7-17-9)18-8-13(14-2,10-4-5-10)12(15)16-3/h6-7,10,14H,4-5,8H2,1-3H3
InChIKeyWOQBUFYDCAQWKV-UHFFFAOYSA-N
XLogP2.22
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218
2-cyclopropyl-3-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)propanamide
CID 107782042
2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropan-1-ol
CID 107784660
2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781762
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782153
methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63915739
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782130

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate (CID 107782150) is methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate is CNC(CSc1ccoc1C)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The InChIKey is WOQBUFYDCAQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-11(6-7-17-9)18-8-13(14-2,10-4-5-10)12(15)16-3/h6-7,10,14H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate?
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate is sourced from PubChem (CID 107782150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).