ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate

C11H21NO2S — CID 80585302

IUPACethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)CNCC1CCCS1
InChIInChI=1S/C11H21NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h9-10,12H,3-8H2,1-2H3
InChIKeyIXCIGGZZHZKZPJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.67
Rot. Bonds6

About ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate

ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate (PubChem CID 80585302) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
PubChem CID80585302
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)CNCC1CCCS1
InChIInChI=1S/C11H21NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h9-10,12H,3-8H2,1-2H3
InChIKeyIXCIGGZZHZKZPJ-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide
CID 80585506
(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192
ethyl 2-oxo-3-(thiolan-2-yl)propanoate
CID 46863587
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859
2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
CID 80585360
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate
CID 70220162
N-propyl-2-(thiolan-2-ylmethylamino)acetamide
CID 80585576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate (CID 80585302) is ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate is CCOC(=O)C(C)CNCC1CCCS1.
What is the InChIKey of ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate?
The InChIKey is IXCIGGZZHZKZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate?
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate has a molecular weight of 231.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate is sourced from PubChem (CID 80585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).