methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate

C11H21NO2S — CID 107167949

IUPACmethyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC1CCSC1
InChIInChI=1S/C11H21NO2S/c1-11(2,10(13)14-3)8-12-6-9-4-5-15-7-9/h9,12H,4-8H2,1-3H3
InChIKeyMZONIYLPIFGVTN-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.53
Rot. Bonds5

About methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate

methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate (PubChem CID 107167949) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
PubChem CID107167949
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCC1CCSC1
InChIInChI=1S/C11H21NO2S/c1-11(2,10(13)14-3)8-12-6-9-4-5-15-7-9/h9,12H,4-8H2,1-3H3
InChIKeyMZONIYLPIFGVTN-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131923
4-methoxy-2-methyl-1-(thiolan-3-ylmethylamino)butan-2-ol
CID 107166358
methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
methyl 2,2-dimethyl-3-[(3-methylcyclohexyl)methylamino]propanoate
CID 102671236
tert-butyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107166442
methyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2,2-dimethylpropanoate
CID 79623458
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
3-amino-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296097
1-cyclohexyl-N-(thiolan-3-ylmethyl)methanamine
CID 107131394
2-tert-butylsulfonyl-N-(thiolan-3-ylmethyl)ethanamine
CID 107166323
1-N-(cyclopropylmethyl)-2-methylpropane-1,2-diamine
CID 61264893
3-(2,2-dimethylpropyl)thiolane
CID 58797584

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate (CID 107167949) is methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate is COC(=O)C(C)(C)CNCC1CCSC1.
What is the InChIKey of methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate?
The InChIKey is MZONIYLPIFGVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,10(13)14-3)8-12-6-9-4-5-15-7-9/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate?
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate has a molecular weight of 231.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate is sourced from PubChem (CID 107167949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).