methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate

C12H23NO2S — CID 80722749

IUPACmethyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCC1(C)CCCS1
InChIInChI=1S/C12H23NO2S/c1-9(11(14)15-4)10(2)13-8-12(3)6-5-7-16-12/h9-10,13H,5-8H2,1-4H3
InChIKeyQCUTVTWWFXPKNM-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate

methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate (PubChem CID 80722749) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate
PubChem CID80722749
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCC1(C)CCCS1
InChIInChI=1S/C12H23NO2S/c1-9(11(14)15-4)10(2)13-8-12(3)6-5-7-16-12/h9-10,13H,5-8H2,1-4H3
InChIKeyQCUTVTWWFXPKNM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate (CID 80722749) is methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate is COC(=O)C(C)C(C)NCC1(C)CCCS1.
What is the InChIKey of methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The InChIKey is QCUTVTWWFXPKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(11(14)15-4)10(2)13-8-12(3)6-5-7-16-12/h9-10,13H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate?
methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]butanoate is sourced from PubChem (CID 80722749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).