tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate

C10H16N2O2S — CID 154704802

IUPACtert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C#N)CSC1
InChIInChI=1S/C10H16N2O2S/c1-9(2,3)14-8(13)12(4)10(5-11)6-15-7-10/h6-7H2,1-4H3
InChIKeyMYMBFTIWEWHJSV-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate

tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate (PubChem CID 154704802) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
PubChem CID154704802
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nametert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C#N)CSC1
InChIInChI=1S/C10H16N2O2S/c1-9(2,3)14-8(13)12(4)10(5-11)6-15-7-10/h6-7H2,1-4H3
InChIKeyMYMBFTIWEWHJSV-UHFFFAOYSA-N
XLogP1.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-cyano-4-ethenylcyclohexyl)-N-methylcarbamate
CID 91271474
tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate
CID 138057758
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
CID 155896883
tert-butyl N-(3-cyanocyclopentyl)-N-methylcarbamate
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tert-butyl N-[(1S,2S)-1-(bromomethyl)-2-methylcyclopropyl]-N-methylcarbamate
CID 69436573
ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
CID 22325126
tert-butyl N-methyl-N-(1-prop-2-enoylcyclobutyl)carbamate
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tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
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tert-butyl N-[1-(difluoromethoxymethyl)cyclopropyl]-N-methylcarbamate
CID 142576914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate (CID 154704802) is tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1(C#N)CSC1.
What is the InChIKey of tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate?
The InChIKey is MYMBFTIWEWHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-9(2,3)14-8(13)12(4)10(5-11)6-15-7-10/h6-7H2,1-4H3.
What are the key properties of tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate?
tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate has a molecular weight of 228.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate is sourced from PubChem (CID 154704802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).