tert-butyl 2-butanoylthiomorpholine-4-carboxylate

C13H23NO3S — CID 165468641

IUPACtert-butyl 2-butanoylthiomorpholine-4-carboxylate
SMILESCCCC(=O)C1CN(C(=O)OC(C)(C)C)CCS1
InChIInChI=1S/C13H23NO3S/c1-5-6-10(15)11-9-14(7-8-18-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyBKCQGRYMVSHGBJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 2-butanoylthiomorpholine-4-carboxylate

tert-butyl 2-butanoylthiomorpholine-4-carboxylate (PubChem CID 165468641) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is tert-butyl 2-butanoylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butanoylthiomorpholine-4-carboxylate
PubChem CID165468641
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 2-butanoylthiomorpholine-4-carboxylate
SMILESCCCC(=O)C1CN(C(=O)OC(C)(C)C)CCS1
InChIInChI=1S/C13H23NO3S/c1-5-6-10(15)11-9-14(7-8-18-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyBKCQGRYMVSHGBJ-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
CID 84801664
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butanoylthiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-butanoylthiomorpholine-4-carboxylate (CID 165468641) is tert-butyl 2-butanoylthiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-butanoylthiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-butanoylthiomorpholine-4-carboxylate is CCCC(=O)C1CN(C(=O)OC(C)(C)C)CCS1.
What is the InChIKey of tert-butyl 2-butanoylthiomorpholine-4-carboxylate?
The InChIKey is BKCQGRYMVSHGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-6-10(15)11-9-14(7-8-18-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-butanoylthiomorpholine-4-carboxylate?
tert-butyl 2-butanoylthiomorpholine-4-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butanoylthiomorpholine-4-carboxylate is sourced from PubChem (CID 165468641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).