tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate

C13H21NO3S — CID 165466643

IUPACtert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
SMILESC/C=C/C(=O)C1CSCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+
InChIKeyWIQAVOPXYLQLOA-AATRIKPKSA-N
MW271.38 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate

tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate (PubChem CID 165466643) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
PubChem CID165466643
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Nametert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
SMILESC/C=C/C(=O)C1CSCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+
InChIKeyWIQAVOPXYLQLOA-AATRIKPKSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
CID 165462634
tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
CID 124522611
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009
tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
CID 129379273
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
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tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
CID 146098231
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
CID 118137125
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl 2-formyloxy-1,3-thiazolidine-3-carboxylate
CID 175387039
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate (CID 165466643) is tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate is C/C=C/C(=O)C1CSCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate?
The InChIKey is WIQAVOPXYLQLOA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-6-11(15)10-9-18-8-7-14(10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate?
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 165466643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).