tert-butyl 3-butanoylthiomorpholine-4-carboxylate

C13H23NO3S — CID 165468009

IUPACtert-butyl 3-butanoylthiomorpholine-4-carboxylate
SMILESCCCC(=O)C1CSCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyYMTMUQQVIPZYKQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 3-butanoylthiomorpholine-4-carboxylate

tert-butyl 3-butanoylthiomorpholine-4-carboxylate (PubChem CID 165468009) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is tert-butyl 3-butanoylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-butanoylthiomorpholine-4-carboxylate
PubChem CID165468009
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 3-butanoylthiomorpholine-4-carboxylate
SMILESCCCC(=O)C1CSCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyYMTMUQQVIPZYKQ-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 (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
CID 124522611
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
CID 165466643
tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
CID 129379273
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
CID 146098231
tert-butyl 2-butanoylthiomorpholine-4-carboxylate
CID 165468641
tert-butyl 3-nonanoylmorpholine-4-carboxylate
CID 103554093
tert-butyl (3S)-4-hex-5-ynoylthiomorpholine-3-carboxylate
CID 129359186
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butanoylthiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-butanoylthiomorpholine-4-carboxylate (CID 165468009) is tert-butyl 3-butanoylthiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-butanoylthiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-butanoylthiomorpholine-4-carboxylate is CCCC(=O)C1CSCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-butanoylthiomorpholine-4-carboxylate?
The InChIKey is YMTMUQQVIPZYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-butanoylthiomorpholine-4-carboxylate?
tert-butyl 3-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 3-butanoylthiomorpholine-4-carboxylate is sourced from PubChem (CID 165468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).