tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate

C11H18N2O2S — CID 84801664

IUPACtert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(CC#N)C1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-7-16-9(8-13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyOPNLJIOWGIHPIP-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate

tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate (PubChem CID 84801664) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
PubChem CID84801664
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nametert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(CC#N)C1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-7-16-9(8-13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyOPNLJIOWGIHPIP-UHFFFAOYSA-N
XLogP2.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 2-butanoylthiomorpholine-4-carboxylate
CID 165468641
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate (CID 84801664) is tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSC(CC#N)C1.
What is the InChIKey of tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate?
The InChIKey is OPNLJIOWGIHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-7-16-9(8-13)4-5-12/h9H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate?
tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate is sourced from PubChem (CID 84801664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).