methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate

C11H21NO2S — CID 80584409

IUPACmethyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCC1CCCS1
InChIInChI=1S/C11H21NO2S/c1-8(11(13)14-3)9(2)12-7-10-5-4-6-15-10/h8-10,12H,4-7H2,1-3H3
InChIKeyDFNDVPONBFSBOG-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate

methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate (PubChem CID 80584409) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate
PubChem CID80584409
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCC1CCCS1
InChIInChI=1S/C11H21NO2S/c1-8(11(13)14-3)9(2)12-7-10-5-4-6-15-10/h8-10,12H,4-7H2,1-3H3
InChIKeyDFNDVPONBFSBOG-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.67
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-(thiolan-2-ylmethylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate (CID 80584409) is methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate is COC(=O)C(C)C(C)NCC1CCCS1.
What is the InChIKey of methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate?
The InChIKey is DFNDVPONBFSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(11(13)14-3)9(2)12-7-10-5-4-6-15-10/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate?
methyl 2-methyl-3-(thiolan-2-ylmethylamino)butanoate has a molecular weight of 231.36 g/mol, XLogP of 1.67, 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-(thiolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 80584409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).