ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate

C12H23NO3S — CID 79326786

IUPACethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1COC1)NC
InChIInChI=1S/C12H23NO3S/c1-5-16-11(14)12(3,13-4)6-9(2)17-10-7-15-8-10/h9-10,13H,5-8H2,1-4H3
InChIKeyAFNKNTWLCFOLJN-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds7

About ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate

ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate (PubChem CID 79326786) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
PubChem CID79326786
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1COC1)NC
InChIInChI=1S/C12H23NO3S/c1-5-16-11(14)12(3,13-4)6-9(2)17-10-7-15-8-10/h9-10,13H,5-8H2,1-4H3
InChIKeyAFNKNTWLCFOLJN-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
ethyl 2-(oxetan-3-ylsulfanyl)propanoate
CID 79325692
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 4-cyclobutyloxy-2-methyl-2-(methylamino)pentanoate
CID 64721136
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-methyl-2-(methylamino)pentanoate
CID 64727585
ethyl 4-(2-cyclopropylethoxy)-2-methyl-2-(methylamino)pentanoate
CID 106204345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate (CID 79326786) is ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate is CCOC(=O)C(C)(CC(C)SC1COC1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate?
The InChIKey is AFNKNTWLCFOLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-5-16-11(14)12(3,13-4)6-9(2)17-10-7-15-8-10/h9-10,13H,5-8H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate?
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate is sourced from PubChem (CID 79326786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).