tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate

C11H22N2O3S — CID 86743826

IUPACtert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate
SMILESCCC1C(S)C(CN)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O3S/c1-5-7-9(17)8(6-12)16-13(7)10(14)15-11(2,3)4/h7-9,17H,5-6,12H2,1-4H3
InChIKeySHWVLRBHUKYNBQ-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate

tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate (PubChem CID 86743826) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate
PubChem CID86743826
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Nametert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate
SMILESCCC1C(S)C(CN)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O3S/c1-5-7-9(17)8(6-12)16-13(7)10(14)15-11(2,3)4/h7-9,17H,5-6,12H2,1-4H3
InChIKeySHWVLRBHUKYNBQ-UHFFFAOYSA-N
XLogP1.57
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130206871
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
CID 44514623
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
CID 102237910
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate (CID 86743826) is tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate is CCC1C(S)C(CN)ON1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is SHWVLRBHUKYNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-7-9(17)8(6-12)16-13(7)10(14)15-11(2,3)4/h7-9,17H,5-6,12H2,1-4H3.
What are the key properties of tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate?
tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 262.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 86743826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).